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

C24H18Cl2N4O4 — CID 19287862

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

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19287862) has the molecular formula C24H18Cl2N4O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19287862
• Molecular Formula: C24H18Cl2N4O4
• Molecular Weight: 497.34 g/mol
• Exact Mass: 496.07
• IUPAC Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• SMILES: O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H18Cl2N4O4/c25-21-7-2-1-5-18(21)13-29-14-22(26)23(28-29)27-24(31)17-6-3-4-16(12-17)15-34-20-10-8-19(9-11-20)30(32)33/h1-12,14H,13,15H2,(H,27,28,31)
• InChIKey: FYBFTEMTHKKWCN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.34
LogP ≤ 5	5.98
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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19287862) is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is FYBFTEMTHKKWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4/c25-21-7-2-1-5-18(21)13-29-14-22(26)23(28-29)27-24(31)17-6-3-4-16(12-17)15-34-20-10-8-19(9-11-20)30(32)33/h1-12,14H,13,15H2,(H,27,28,31).

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

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 497.34 g/mol, XLogP of 5.98, 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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19287862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).