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

C25H24ClFN6O3 — CID 19393941

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19393941) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• PubChem CID: 19393941
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
• SMILES: Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C25H24ClFN6O3/c1-14-23(16(3)32(29-14)13-20-9-10-21(27)11-22(20)26)28-25(34)19-7-5-18(6-8-19)12-31-17(4)24(33(35)36)15(2)30-31/h5-11H,12-13H2,1-4H3,(H,28,34)
• InChIKey: KZLUIQWONAJAMV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	5.36
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-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19393941) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.

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

The InChIKey is KZLUIQWONAJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-14-23(16(3)32(29-14)13-20-9-10-21(27)11-22(20)26)28-25(34)19-7-5-18(6-8-19)12-31-17(4)24(33(35)36)15(2)30-31/h5-11H,12-13H2,1-4H3,(H,28,34).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 510.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19393941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).