N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide

C28H35FN6O3 — CID 46170572

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 46170572) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide
• PubChem CID: 46170572
• Molecular Formula: C28H35FN6O3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.28
• IUPAC Name: N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide
• SMILES: Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H35FN6O3/c1-20(2)11-12-33(28(36)22-7-5-10-25(17-22)35(37)38)19-26-21(3)30-34(24-9-6-8-23(29)18-24)27(26)32-15-13-31(4)14-16-32/h5-10,17-18,20H,11-16,19H2,1-4H3
• InChIKey: WDGZRSLCSIIWRI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.67
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 N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide?

The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide (CID 46170572) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide.

What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide?

The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide is Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide?

The InChIKey is WDGZRSLCSIIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-20(2)11-12-33(28(36)22-7-5-10-25(17-22)35(37)38)19-26-21(3)30-34(24-9-6-8-23(29)18-24)27(26)32-15-13-31(4)14-16-32/h5-10,17-18,20H,11-16,19H2,1-4H3.

What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide?

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 522.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 46170572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).