[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C30H29N5O4 — CID 4557754

About [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 4557754) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• PubChem CID: 4557754
• Molecular Formula: C30H29N5O4
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C30H29N5O4/c1-39-27-15-9-24(10-16-27)28-22-29(34(31-28)25-11-13-26(14-12-25)35(37)38)30(36)33-20-18-32(19-21-33)17-5-8-23-6-3-2-4-7-23/h2-16,22H,17-21H2,1H3
• InChIKey: QVAGWWFZIQMCFV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 4557754) is [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is QVAGWWFZIQMCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-39-27-15-9-24(10-16-27)28-22-29(34(31-28)25-11-13-26(14-12-25)35(37)38)30(36)33-20-18-32(19-21-33)17-5-8-23-6-3-2-4-7-23/h2-16,22H,17-21H2,1H3.

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

[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 523.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4557754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).