N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C23H19Cl2FN6O3 — CID 19396657

About N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19396657) has the molecular formula C23H19Cl2FN6O3 and a molecular weight of 517.35 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• PubChem CID: 19396657
• Molecular Formula: C23H19Cl2FN6O3
• Molecular Weight: 517.35 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H19Cl2FN6O3/c1-13-21(32(34)35)14(2)31(28-13)10-15-6-8-16(9-7-15)23(33)27-22-19(25)12-30(29-22)11-17-18(24)4-3-5-20(17)26/h3-9,12H,10-11H2,1-2H3,(H,27,29,33)
• InChIKey: DKAPADFWLNHCQT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	5.40
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-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19396657) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The InChIKey is DKAPADFWLNHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN6O3/c1-13-21(32(34)35)14(2)31(28-13)10-15-6-8-16(9-7-15)23(33)27-22-19(25)12-30(29-22)11-17-18(24)4-3-5-20(17)26/h3-9,12H,10-11H2,1-2H3,(H,27,29,33).

What are the key properties of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 517.35 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19396657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).