1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C29H31N5O4 — CID 119037689

About 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 119037689) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
• PubChem CID: 119037689
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C29H31N5O4/c1-21-3-5-23(6-4-21)28-19-27(22-7-13-26(38-2)14-8-22)30-33(28)29(35)20-31-15-17-32(18-16-31)24-9-11-25(12-10-24)34(36)37/h3-14,28H,15-20H2,1-2H3
• InChIKey: YSHCGSODMYOYND-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 91.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.41
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 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 119037689) is 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(c3ccc(C)cc3)C2)cc1.

What is the InChIKey of 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?

The InChIKey is YSHCGSODMYOYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-21-3-5-23(6-4-21)28-19-27(22-7-13-26(38-2)14-8-22)30-33(28)29(35)20-31-15-17-32(18-16-31)24-9-11-25(12-10-24)34(36)37/h3-14,28H,15-20H2,1-2H3.

What are the key properties of 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?

1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 513.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119037689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).