1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C26H24N8O3 — CID 19264842

About 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19264842) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19264842
• Molecular Formula: C26H24N8O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cn2ccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)n2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H24N8O3/c1-18-25(34(36)37)19(2)33(28-18)17-31-14-13-23(29-31)26(35)27-15-21-16-32(22-11-7-4-8-12-22)30-24(21)20-9-5-3-6-10-20/h3-14,16H,15,17H2,1-2H3,(H,27,35)
• InChIKey: CYVANZJLYWXVCL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 125.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19264842) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)n2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is CYVANZJLYWXVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-18-25(34(36)37)19(2)33(28-18)17-31-14-13-23(29-31)26(35)27-15-21-16-32(22-11-7-4-8-12-22)30-24(21)20-9-5-3-6-10-20/h3-14,16H,15,17H2,1-2H3,(H,27,35).

What are the key properties of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).