1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide

C23H27N7O3 — CID 86968975

About 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide

1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 86968975) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 86968975
• Molecular Formula: C23H27N7O3
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
• SMILES: CC(CN1CCN(c2ccccn2)CC1)NC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H27N7O3/c1-17(15-28-11-13-29(14-12-28)21-5-3-4-10-24-21)25-23(31)20-16-27(2)26-22(20)18-6-8-19(9-7-18)30(32)33/h3-10,16-17H,11-15H2,1-2H3,(H,25,31)
• InChIKey: MKGJZEYIGWRABQ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide (CID 86968975) is 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide is CC(CN1CCN(c2ccccn2)CC1)NC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?

The InChIKey is MKGJZEYIGWRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-17(15-28-11-13-29(14-12-28)21-5-3-4-10-24-21)25-23(31)20-16-27(2)26-22(20)18-6-8-19(9-7-18)30(32)33/h3-10,16-17H,11-15H2,1-2H3,(H,25,31).

What are the key properties of 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?

1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86968975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).