N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

C24H17Cl3N4O4 — CID 19407311

About N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (PubChem CID 19407311) has the molecular formula C24H17Cl3N4O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19407311
• Molecular Formula: C24H17Cl3N4O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 530.03
• IUPAC Name: N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C24H17Cl3N4O4/c25-18-7-3-15(4-8-18)12-30-13-21(27)23(29-30)28-24(32)17-5-1-16(2-6-17)14-35-22-10-9-19(31(33)34)11-20(22)26/h1-11,13H,12,14H2,(H,28,29,32)
• InChIKey: SFSINURELNLZAX-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (CID 19407311) is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1.

What is the InChIKey of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

The InChIKey is SFSINURELNLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O4/c25-18-7-3-15(4-8-18)12-30-13-21(27)23(29-30)28-24(32)17-5-1-16(2-6-17)14-35-22-10-9-19(31(33)34)11-20(22)26/h1-11,13H,12,14H2,(H,28,29,32).

What are the key properties of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide has a molecular weight of 531.78 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19407311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).