[1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C31H31ClN4O — CID 42755018

About [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 42755018) has the molecular formula C31H31ClN4O and a molecular weight of 511.07 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 42755018
• Molecular Formula: C31H31ClN4O
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.22
• IUPAC Name: [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)cc1C
• InChI: InChI=1S/C31H31ClN4O/c1-23-13-14-26(20-24(23)2)29-22-30(36(33-29)28-12-6-11-27(32)21-28)31(37)35-18-16-34(17-19-35)15-7-10-25-8-4-3-5-9-25/h3-14,20-22H,15-19H2,1-2H3/b10-7+
• InChIKey: OYPBQSOJQSYBRF-JXMROGBWSA-N
• XLogP: 6.28
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 42755018) is [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)cc1C.

What is the InChIKey of [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is OYPBQSOJQSYBRF-JXMROGBWSA-N. The full InChI is InChI=1S/C31H31ClN4O/c1-23-13-14-26(20-24(23)2)29-22-30(36(33-29)28-12-6-11-27(32)21-28)31(37)35-18-16-34(17-19-35)15-7-10-25-8-4-3-5-9-25/h3-14,20-22H,15-19H2,1-2H3/b10-7+.

What are the key properties of [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 511.07 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42755018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).