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

C28H22ClN5O — CID 3739368

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

2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 3739368) has the molecular formula C28H22ClN5O and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 3739368
• Molecular Formula: C28H22ClN5O
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.15
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3[nH]2)cc1Cl
• InChI: InChI=1S/C28H22ClN5O/c1-2-14-35-26-13-12-19(16-23(26)29)27-21(18-34(33-27)22-8-4-3-5-9-22)15-20(17-30)28-31-24-10-6-7-11-25(24)32-28/h3-13,15-16,18H,2,14H2,1H3,(H,31,32)
• InChIKey: ZSLBAAKFNCBEMA-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	6.92
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-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 3739368) is 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc3ccccc3[nH]2)cc1Cl.

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

The InChIKey is ZSLBAAKFNCBEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O/c1-2-14-35-26-13-12-19(16-23(26)29)27-21(18-34(33-27)22-8-4-3-5-9-22)15-20(17-30)28-31-24-10-6-7-11-25(24)32-28/h3-13,15-16,18H,2,14H2,1H3,(H,31,32).

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

2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 479.97 g/mol, XLogP of 6.92, 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-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).