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

C27H33FN6O4 — CID 46080400

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

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide (PubChem CID 46080400) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
• PubChem CID: 46080400
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
• SMILES: COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H33FN6O4/c1-20-25(19-32(11-6-16-38-3)27(35)21-7-4-10-24(17-21)34(36)37)26(31-14-12-30(2)13-15-31)33(29-20)23-9-5-8-22(28)18-23/h4-5,7-10,17-18H,6,11-16,19H2,1-3H3
• InChIKey: NDBVSZPMULYJBV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 96.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide?

The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide (CID 46080400) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-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-methoxypropyl)-3-nitrobenzamide?

The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide is COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)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-methoxypropyl)-3-nitrobenzamide?

The InChIKey is NDBVSZPMULYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-20-25(19-32(11-6-16-38-3)27(35)21-7-4-10-24(17-21)34(36)37)26(31-14-12-30(2)13-15-31)33(29-20)23-9-5-8-22(28)18-23/h4-5,7-10,17-18H,6,11-16,19H2,1-3H3.

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

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide has a molecular weight of 524.60 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 46080400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).