5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C28H19ClN6 — CID 5286804

About 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286804) has the molecular formula C28H19ClN6 and a molecular weight of 474.96 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 5286804
• Molecular Formula: C28H19ClN6
• Molecular Weight: 474.96 g/mol
• Exact Mass: 474.14
• IUPAC Name: 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C28H19ClN6/c29-22-12-10-19(11-13-22)17-34-18-21(24-8-4-5-9-26(24)34)14-20(15-30)27-25(16-31)28(32)35(33-27)23-6-2-1-3-7-23/h1-14,18H,17,32H2/b20-14+
• InChIKey: FFZNXQBESJLVLS-XSFVSMFZSA-N
• XLogP: 6.05
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.96
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286804) is 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is FFZNXQBESJLVLS-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H19ClN6/c29-22-12-10-19(11-13-22)17-34-18-21(24-8-4-5-9-26(24)34)14-20(15-30)27-25(16-31)28(32)35(33-27)23-6-2-1-3-7-23/h1-14,18H,17,32H2/b20-14+.

What are the key properties of 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 474.96 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).