N-Methylpyrrole

  • GreenMolBD CID : 90
  • Molecular Formula : C5H7N
  • Molecular Weight : 81.118
  • Exact Molecular Mass : 81.0578
  • IUPAC Name : 1-methylpyrrole
  • InChI : InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
  • InChI Key : OXHNLMTVIGZXSG-UHFFFAOYSA-N
  • Canonical SMILES : CN1C=CC=C1
  • Isomeric SMILES : Cn1cccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

N-methylpyrrole; Heteroaromatic compound; 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
1.3843 4.93 0 1 6 0 5 5 2.5694 128.245 111.098 0.632522

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
15.049159 2.52 -3.878 -8.81721 1.06184 4.94

4. Compound Reactivity

DLP nRFG nLMR
12 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 1.37963 15034.4 0.0152145 Mild Strong Severe Degradable 0.0818883 14.7145

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
1-Methyl-1H-pyrrole
1-Methylpyrrole
N-METHYLPYRROLE
96-54-8
N-Methyl pyrrole
1H-Pyrrole, 1-methyl-
Pyrrole, 1-methyl-
Methylpyrrole
N-Methylpyrrol
1-methylpyrrol
UNII-NG5GPN98ZG
CCRIS 2934
EINECS 202-513-7
NSC 65440
CHEBI:89012
OXHNLMTVIGZXSG-UHFFFAOYSA-N
1-methyl-pyrrol
N-methyl-pyrrole
1-methyl-pyrrole
pyrrole,1-methyl-
1-methyl-1h-pyrrol
PubChem10822
1h-pyrrole,1-methyl-
N-Methylpyrrole, 99%
AC1L1OGS
AC1Q3ZPU
NG5GPN98ZG
ACMC-20aj04
1-Methylpyrrole, >=99%
DSSTox_CID_31221
DSSTox_GSID_52648
CHEMBL1234459
DTXSID3052648
MolPort-001-768-826
NSC65440
ZINC1692446
1-Methyl-3H-pyrrole-1-ium-3-ide
1-Methylpyrrole, analytical standard
Tox21_303918
ANW-75554
MFCD00005345
NSC-65440
OR5110
AKOS000120156
CS-W001239
MCULE-4929965979
RP18387
CAS-96-54-8
NCGC00357166-01
AJ-30141
AK-77582
AN-24355
CJ-28228
HE020703
HE178324
HE419979
HE419980
KB-12954
SC-23117
DB-038212
LS-136988
ST2408824
TC-164299
FT-0084942
FT-0608093
M0414
W9812
M-6069
48278-EP2292621A1
48278-EP2311494A1
I14-6533
W-100140
Z57127895
F0001-2301
InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-morpholino-ethanone
MR3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-Methylpyrrole
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 2 , 5
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
25 estrogen related receptor alpha ESRRA Homo sapiens 76.9588 1224841
50 RAR-related orphan receptor gamma Rorc Mus musculus 54.4827 1159521

10. Chemical Vendors

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