[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C27H24ClN5O3 — CID 42759339

About [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42759339) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 42759339
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(-n2nc(-c3ccccc3Cl)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C27H24ClN5O3/c1-19-6-8-21(9-7-19)32-26(18-25(29-32)23-4-2-3-5-24(23)28)27(34)31-16-14-30(15-17-31)20-10-12-22(13-11-20)33(35)36/h2-13,18H,14-17H2,1H3
• InChIKey: ZMLRRMGFPXQIHR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42759339) is [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(-n2nc(-c3ccccc3Cl)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.

What is the InChIKey of [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is ZMLRRMGFPXQIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-19-6-8-21(9-7-19)32-26(18-25(29-32)23-4-2-3-5-24(23)28)27(34)31-16-14-30(15-17-31)20-10-12-22(13-11-20)33(35)36/h2-13,18H,14-17H2,1H3.

What are the key properties of [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 501.97 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42759339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).