[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C30H31N5O4 — CID 3635138

About [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3635138) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 3635138
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C30H31N5O4/c1-4-39-29-11-6-5-10-27(29)32-14-16-33(17-15-32)30(36)28-20-26(23-13-12-21(2)22(3)18-23)31-34(28)24-8-7-9-25(19-24)35(37)38/h5-13,18-20H,4,14-17H2,1-3H3
• InChIKey: QYZDHZFHBPHEAE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.43
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-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 3635138) is [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cccc([N+](=O)[O-])c2)CC1.

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

The InChIKey is QYZDHZFHBPHEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-4-39-29-11-6-5-10-27(29)32-14-16-33(17-15-32)30(36)28-20-26(23-13-12-21(2)22(3)18-23)31-34(28)24-8-7-9-25(19-24)35(37)38/h5-13,18-20H,4,14-17H2,1-3H3.

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

[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 525.61 g/mol, XLogP of 5.43, 7 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-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3635138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).