(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C21H15Cl2N5 — CID 18276617

About (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18276617) has the molecular formula C21H15Cl2N5 and a molecular weight of 408.29 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 18276617
• Molecular Formula: C21H15Cl2N5
• Molecular Weight: 408.29 g/mol
• Exact Mass: 407.07
• IUPAC Name: (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C(\C#N)c1nc2ccccc2n1C
• InChI: InChI=1S/C21H15Cl2N5/c1-13-17(20(23)28(26-13)16-7-5-6-15(22)11-16)10-14(12-24)21-25-18-8-3-4-9-19(18)27(21)2/h3-11H,1-2H3/b14-10+
• InChIKey: IIWSWIQHALLCBO-GXDHUFHOSA-N
• XLogP: 5.44
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.29
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18276617) is (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C(\C#N)c1nc2ccccc2n1C.

What is the InChIKey of (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is IIWSWIQHALLCBO-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H15Cl2N5/c1-13-17(20(23)28(26-13)16-7-5-6-15(22)11-16)10-14(12-24)21-25-18-8-3-4-9-19(18)27(21)2/h3-11H,1-2H3/b14-10+.

What are the key properties of (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 408.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18276617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).