N-Pentylpyrrole

  • GreenMolBD CID : 47
  • Molecular Formula : C9H15N
  • Molecular Weight : 137.226
  • Exact Molecular Mass : 137.12
  • IUPAC Name : 1-pentylpyrrole
  • InChI : InChI=1S/C9H15N/c1-2-3-4-7-10-8-5-6-9-10/h5-6,8-9H,2-4,7H2,1H3
  • InChI Key : VODBTJROPIJKCF-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCN1C=CC=C1
  • Isomeric SMILES : CCCCCn1cccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

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

Substituted pyrrole; 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
2.9447 4.93 0 1 10 4 5 5 4.4162 225.962 180.026 0.607297

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-19.787136 2.62 -3.877 -8.80367 1.04985 4.927

4. Compound Reactivity

DLP nRFG nLMR
7 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)
Non-Carcinogen Non-Mutagen Non-Toxic 1.63824 69797.5 0.100516 Mild Strong Mild Degradable 0.0138153 6.5723

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
1H-Pyrrole, 1-pentyl-
1-pentylpyrrole
VODBTJROPIJKCF-UHFFFAOYSA-N
699-22-9
Pyrrole, 1-pentyl-
N-pentylpyrrole
N-Amylpyrrole
1-Amylpyrrole
N-n-pentylpyrrole
1-Pentyl-1H-pyrrole
AC1LBFMB
1-Pentyl-1H-pyrrole #
SCHEMBL250676
CTK1J0602
DTXSID40339588
AKOS008965045
LP044630

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-Pentylpyrrole
Abelmoschus esculentus (L.) Moench Pod 3

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

SID Source Name Source URL Source Detail Registry ID Source Record URL
162567808ChemTikSource URLSource DetailCTK1J0602Source Record URL
3603402651717 CheMall CorporationSource URLSource DetailBG07181553Source Record URL
342685405Chem-Space.com DatabaseSource URLSource DetailCSC000179363Source Record URL
145276308AKos Consulting & SolutionsSource URLSource DetailAKOS008965045Source Record URL
109793031ABI ChemSource URLSource DetailAC1LBFMBSource Record URL