2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C25H16ClN5 — CID 4709642

About 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4709642) has the molecular formula C25H16ClN5 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4709642
• Molecular Formula: C25H16ClN5
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.11
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H16ClN5/c26-20-12-10-17(11-13-20)24-19(16-31(30-24)21-6-2-1-3-7-21)14-18(15-27)25-28-22-8-4-5-9-23(22)29-25/h1-14,16H,(H,28,29)
• InChIKey: UFGJYIBOHRMBJA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4709642) is 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.

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

The InChIKey is UFGJYIBOHRMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5/c26-20-12-10-17(11-13-20)24-19(16-31(30-24)21-6-2-1-3-7-21)14-18(15-27)25-28-22-8-4-5-9-23(22)29-25/h1-14,16H,(H,28,29).

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

2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 421.89 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4709642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).