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

C23H21BrN6O3 — CID 19403915

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

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19403915) has the molecular formula C23H21BrN6O3 and a molecular weight of 509.36 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• PubChem CID: 19403915
• Molecular Formula: C23H21BrN6O3
• Molecular Weight: 509.36 g/mol
• Exact Mass: 508.09
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2cccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H21BrN6O3/c1-15-22(30(32)33)16(2)29(27-15)13-18-4-3-5-19(10-18)23(31)26-21-11-25-28(14-21)12-17-6-8-20(24)9-7-17/h3-11,14H,12-13H2,1-2H3,(H,26,31)
• InChIKey: IDQJIEIIMGBLON-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	4.72
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 N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19403915) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1[N+](=O)[O-].

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

The InChIKey is IDQJIEIIMGBLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O3/c1-15-22(30(32)33)16(2)29(27-15)13-18-4-3-5-19(10-18)23(31)26-21-11-25-28(14-21)12-17-6-8-20(24)9-7-17/h3-11,14H,12-13H2,1-2H3,(H,26,31).

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

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 509.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19403915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).