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

C29H26N6O3 — CID 19288852

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19288852) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
• PubChem CID: 19288852
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C29H26N6O3/c1-20-28(35(37)38)21(2)33(31-20)18-22-10-9-13-24(16-22)29(36)30-17-25-19-34(26-14-7-4-8-15-26)32-27(25)23-11-5-3-6-12-23/h3-16,19H,17-18H2,1-2H3,(H,30,36)
• InChIKey: VWXPYZUPSPSDKS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?

The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (CID 19288852) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

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

The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1[N+](=O)[O-].

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

The InChIKey is VWXPYZUPSPSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-20-28(35(37)38)21(2)33(31-20)18-22-10-9-13-24(16-22)29(36)30-17-25-19-34(26-14-7-4-8-15-26)32-27(25)23-11-5-3-6-12-23/h3-16,19H,17-18H2,1-2H3,(H,30,36).

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19288852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).