2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

C32H23N5O — CID 3514980

About 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 3514980) has the molecular formula C32H23N5O and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 3514980
• Molecular Formula: C32H23N5O
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.19
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C32H23N5O/c33-20-25(32-34-29-16-7-8-17-30(29)35-32)18-26-21-37(27-13-5-2-6-14-27)36-31(26)24-12-9-15-28(19-24)38-22-23-10-3-1-4-11-23/h1-19,21H,22H2,(H,34,35)
• InChIKey: REFKTFVOGZCTDD-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 79.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 3514980) is 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

The InChIKey is REFKTFVOGZCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O/c33-20-25(32-34-29-16-7-8-17-30(29)35-32)18-26-21-37(27-13-5-2-6-14-27)36-31(26)24-12-9-15-28(19-24)38-22-23-10-3-1-4-11-23/h1-19,21H,22H2,(H,34,35).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 493.57 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3514980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).