[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C29H29N5O4 — CID 42662433

About [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42662433) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 42662433
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C29H29N5O4/c1-20-4-5-22(18-21(20)2)27-19-28(33(30-27)24-10-12-26(38-3)13-11-24)29(35)32-16-14-31(15-17-32)23-6-8-25(9-7-23)34(36)37/h4-13,18-19H,14-17H2,1-3H3
• InChIKey: UCNRJXYIOAILJN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42662433) is [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.

What is the InChIKey of [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is UCNRJXYIOAILJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-20-4-5-22(18-21(20)2)27-19-28(33(30-27)24-10-12-26(38-3)13-11-24)29(35)32-16-14-31(15-17-32)23-6-8-25(9-7-23)34(36)37/h4-13,18-19H,14-17H2,1-3H3.

What are the key properties of [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 511.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42662433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).