N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide

C32H25ClN6O3 — CID 6163139

About N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide

N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide (PubChem CID 6163139) has the molecular formula C32H25ClN6O3 and a molecular weight of 577.04 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
• PubChem CID: 6163139
• Molecular Formula: C32H25ClN6O3
• Molecular Weight: 577.04 g/mol
• Exact Mass: 576.17
• IUPAC Name: N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H25ClN6O3/c1-21-11-13-22(14-12-21)29-23(20-39(38-29)26-7-3-2-4-8-26)19-34-37-32(42)31(41)36-28-10-6-5-9-27(28)30(40)35-25-17-15-24(33)16-18-25/h2-20H,1H3,(H,35,40)(H,36,41)(H,37,42)/b34-19-
• InChIKey: KQQJDEQPCRHSQY-FZKWRIDDSA-N
• XLogP: 5.84
• TPSA: 117.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide?

The IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide (CID 6163139) is N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide.

What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide?

The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide?

The InChIKey is KQQJDEQPCRHSQY-FZKWRIDDSA-N. The full InChI is InChI=1S/C32H25ClN6O3/c1-21-11-13-22(14-12-21)29-23(20-39(38-29)26-7-3-2-4-8-26)19-34-37-32(42)31(41)36-28-10-6-5-9-27(28)30(40)35-25-17-15-24(33)16-18-25/h2-20H,1H3,(H,35,40)(H,36,41)(H,37,42)/b34-19-.

What are the key properties of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide?

N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 577.04 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 6163139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).