Pyrrole

  • GreenMolBD CID : 15
  • Molecular Formula : C4H5N
  • Molecular Weight : 67.091
  • Exact Molecular Mass : 67.0422
  • IUPAC Name : 1H-pyrrole
  • InChI : InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
  • InChI Key : KAESVJOAVNADME-UHFFFAOYSA-N
  • Canonical SMILES : C1=CNC=C1
  • Isomeric SMILES : c1cc[nH]c1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

1.2. Taxonomy Tree

1.3. Alternative Parent

Pyrroles; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Heteroaromatic compound; Pyrrole; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.0147 15.79 1 1 5 0 5 5 2.07927 102.2 83.8191 0.656465

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
20.528079 2.22 -3.897 -8.88227 1.08782 4.985

4. Compound Reactivity

DLP nRFG nLMR
11 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 0.567491 5795.74 0.0490145 Mild None Severe Non-Degradable 0.046525 3.8689

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
PYRROLE
1H-Pyrrole
109-97-7
Divinylenimine
Azole
Imidole
Pyrrol
Monopyrrole
Divinyleneimine
1-Aza-2,4-cyclopentadiene
polypyrrole
UNII-86S1ZD6L2C
NSC 62777
FEMA No. 3386
PYROLLE
CCRIS 2933
HSDB 119
CHEBI:19203
1H-Pyrrole, homopolymer
EINECS 203-724-7
AI3-18817
86S1ZD6L2C
KAESVJOAVNADME-UHFFFAOYSA-N
1H-Pyrrole, potassium salt
MFCD00005216
30604-81-0
Pyrroles
Pyrrhol
1-H-pyrrole
1H-pyrrol-1-yl
Pyrrole, Extra Pure
PubChem16729
16199-06-7
DSSTox_CID_1910
D0Z0KH
Epitope ID:136031
WLN: T5MJ
Pyrrole, 98% 50g
AC1L1Q3I
AC1Q4W0S
Pyrrole, analytical standard
DSSTox_GSID_21910
KSC176A1D
CHEMBL16225
Pyrrole, reagent grade, 98%
QSPL 001
DTXSID5021910
CTK0H6011
FEMA 3386
MolPort-001-766-665
BB_SC-7205
Pyrrole, >=98%, FCC, FG
ACMC-209953
NSC62777
NSC72470
STR00296
ZINC1691362
EINECS 240-327-8
Tox21_303910
ANW-16117
BBL011520
NSC-72470
STL146636
AKOS000120094
MCULE-7417495535
RP18279
RTR-002106
TRA0015148
KS-00000X23
NCGC00357161-01
AN-42975
BP-21154
CAS-109-97-7
HE027302
HE087158
HE294990
HE325913
HE333615
Pyrrole (new part DRE-CA16670000)
S069
SC-16214
DB-003771
LS-136523
TR-002106
FT-0659051
P0574
AZ0001-0072
5727-EP0930075A1
5727-EP2269978A2
5727-EP2269985A2
5727-EP2269990A1
5727-EP2269991A2
5727-EP2270002A1
5727-EP2270006A1
5727-EP2270010A1
5727-EP2270113A1
5727-EP2270505A1
5727-EP2272509A1
5727-EP2272510A1
5727-EP2272517A1
5727-EP2272537A2
5727-EP2272813A2
5727-EP2272827A1
5727-EP2272828A1
5727-EP2272832A1
5727-EP2272935A1
5727-EP2272972A1
5727-EP2272973A1
5727-EP2275102A1
5727-EP2275395A2
5727-EP2275401A1
5727-EP2275404A1
5727-EP2275409A1
5727-EP2275411A2
5727-EP2275412A1
5727-EP2275422A1
5727-EP2277858A1
5727-EP2277872A1
5727-EP2277874A1
5727-EP2280000A1
5727-EP2280005A1
5727-EP2280009A1
5727-EP2280011A1
5727-EP2281563A1
5727-EP2281815A1
5727-EP2281818A1
5727-EP2281819A1
5727-EP2281822A1
5727-EP2281824A1
5727-EP2283006A1
5727-EP2283007A2
5727-EP2283008A2
5727-EP2283898A1
5727-EP2284149A1
5727-EP2284150A2
5727-EP2284151A2
5727-EP2284152A2
5727-EP2284153A2
5727-EP2284154A1
5727-EP2284155A2
5727-EP2284156A2
5727-EP2284157A1
5727-EP2284158A1
5727-EP2284160A1
5727-EP2284164A2
5727-EP2284920A1
5727-EP2287140A2
5727-EP2287148A2
5727-EP2287150A2
5727-EP2287165A2
5727-EP2287166A2
5727-EP2287167A1
5727-EP2289871A1
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5727-EP2292586A2
5727-EP2292590A2
5727-EP2292592A1
5727-EP2292593A2
5727-EP2292604A2
5727-EP2292606A1
5727-EP2292611A1
5727-EP2292613A1
5727-EP2292619A1
5727-EP2292620A2
5727-EP2292621A1
5727-EP2292630A1
5727-EP2295402A2
5727-EP2295406A1
5727-EP2295411A1
5727-EP2295419A2
5727-EP2295426A1
5727-EP2295427A1
5727-EP2295428A2
5727-EP2295429A1
5727-EP2295432A1
5727-EP2295433A2
5727-EP2295435A1
5727-EP2295439A1
5727-EP2295503A1
5727-EP2298731A1
5727-EP2298732A1
5727-EP2298743A1
5727-EP2298755A1
5727-EP2298766A1
5727-EP2298767A1
5727-EP2298770A1
5727-EP2298772A1
5727-EP2298774A1
5727-EP2298776A1
5727-EP2298778A1
5727-EP2301534A1
5727-EP2301536A1
5727-EP2301538A1
5727-EP2301912A2
5727-EP2301913A1
5727-EP2301914A1
5727-EP2301916A2
5727-EP2301918A1
5727-EP2301921A1
5727-EP2301926A1
5727-EP2301937A1
5727-EP2305219A1
5727-EP2305250A1
5727-EP2305637A2
5727-EP2305640A2
5727-EP2305643A1
5727-EP2305648A1
5727-EP2305651A1
5727-EP2305652A2
5727-EP2305657A2
5727-EP2305659A1
5727-EP2305669A1
5727-EP2305695A2
5727-EP2305696A2
5727-EP2305697A2
5727-EP2305698A2
5727-EP2308510A1
5727-EP2308562A2
5727-EP2308812A2
5727-EP2308832A1
5727-EP2308833A2
5727-EP2308838A1
5727-EP2308848A1
5727-EP2308849A1
5727-EP2308850A1
5727-EP2308854A1
5727-EP2308863A1
5727-EP2308867A2
5727-EP2308870A2
5727-EP2308880A1
5727-EP2308926A1
5727-EP2309564A1
5727-EP2311451A1
5727-EP2311455A1
5727-EP2311494A1
5727-EP2311796A1
5727-EP2311797A1
5727-EP2311798A1
5727-EP2311799A1
5727-EP2311815A1
5727-EP2311818A1
5727-EP2311823A1
5727-EP2311825A1
5727-EP2311842A2
5727-EP2314558A1
5727-EP2314575A1
5727-EP2314582A1
5727-EP2314583A1
5727-EP2314587A1
5727-EP2315303A1
5727-EP2316450A1
5727-EP2316452A1
5727-EP2316459A1
5727-EP2316470A2
5727-EP2316831A1
5727-EP2316832A1
5727-EP2316833A1
5727-EP2316905A1
5727-EP2316906A2
5727-EP2371811A2
5727-EP2371831A1
5727-EP2372017A1
5727-EP2372804A1
5727-EP2378585A1
5997-EP0930075A1
5997-EP2295428A2
5997-EP2308848A1
5997-EP2316452A1
5997-EP2374792A1
C19907
10245-EP2270010A1
10245-EP2272510A1
10245-EP2274983A1
10245-EP2281816A1
10245-EP2292593A2
10245-EP2295432A1
10245-EP2299785A1
10245-EP2305033A1
10245-EP2306788A1
10245-EP2306789A1
10245-EP2308869A1
10245-EP2314582A1
10245-EP2316452A1
10245-EP2377847A1
88513-EP2298076A1
88513-EP2298077A1
88513-EP2301353A1
88513-EP2305031A1
88513-EP2305034A1
88513-EP2305035A1
96735-EP2305643A1
A802120
InChI=1/C4H5N/c1-2-4-5-3-1/h1-5
Q-100054
S05-0168
F2190-0643
Z1245735179
1201695-24-0
21995-14-2
45361-50-0

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pyrrole
Abelmoschus esculentus (L.) Moench Pod 3
Tamarindus indica Fruit 9 , 12

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

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