1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid

C15H14N4O2 — CID 162647491

IUPAC1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCC1
InChIInChI=1S/C15H14N4O2/c16-8-11-7-12(19-9-13(15(20)21)17-10-19)3-4-14(11)18-5-1-2-6-18/h3-4,7,9-10H,1-2,5-6H2,(H,20,21)
InChIKeyNGQSFLAWBOCLCJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.04
Rot. Bonds3

About 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid

1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid (PubChem CID 162647491) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid
PubChem CID162647491
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCC1
InChIInChI=1S/C15H14N4O2/c16-8-11-7-12(19-9-13(15(20)21)17-10-19)3-4-14(11)18-5-1-2-6-18/h3-4,7,9-10H,1-2,5-6H2,(H,20,21)
InChIKeyNGQSFLAWBOCLCJ-UHFFFAOYSA-N
XLogP2.04
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid (CID 162647491) is 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid is N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCC1.
What is the InChIKey of 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid?
The InChIKey is NGQSFLAWBOCLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-8-11-7-12(19-9-13(15(20)21)17-10-19)3-4-14(11)18-5-1-2-6-18/h3-4,7,9-10H,1-2,5-6H2,(H,20,21).
What are the key properties of 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid?
1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-pyrrolidin-1-ylphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 162647491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).