4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide

C21H16ClFN6O3 — CID 19584119

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19584119) has the molecular formula C21H16ClFN6O3 and a molecular weight of 454.85 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19584119
• Molecular Formula: C21H16ClFN6O3
• Molecular Weight: 454.85 g/mol
• Exact Mass: 454.10
• IUPAC Name: 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C21H16ClFN6O3/c22-19-13-28(26-20(19)29(31)32)10-14-4-6-16(7-5-14)21(30)25-18-9-24-27(12-18)11-15-2-1-3-17(23)8-15/h1-9,12-13H,10-11H2,(H,25,30)
• InChIKey: SCRIYTNBSWLUMS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.85
LogP ≤ 5	4.13
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 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19584119) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1.

What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is SCRIYTNBSWLUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O3/c22-19-13-28(26-20(19)29(31)32)10-14-4-6-16(7-5-14)21(30)25-18-9-24-27(12-18)11-15-2-1-3-17(23)8-15/h1-9,12-13H,10-11H2,(H,25,30).

What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide?

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 454.85 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19584119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).