N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

C39H32N6O4 — CID 3437930

About N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide

N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (PubChem CID 3437930) has the molecular formula C39H32N6O4 and a molecular weight of 648.72 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• PubChem CID: 3437930
• Molecular Formula: C39H32N6O4
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.25
• IUPAC Name: N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• SMILES: Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C39H32N6O4/c1-27-16-20-31(21-17-27)41-37(46)34-14-8-9-15-35(34)42-38(47)39(48)43-40-24-30-25-45(32-12-6-3-7-13-32)44-36(30)29-18-22-33(23-19-29)49-26-28-10-4-2-5-11-28/h2-25H,26H2,1H3,(H,41,46)(H,42,47)(H,43,48)
• InChIKey: UOWGPWIDIOOMMF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 126.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

The IUPAC name of N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (CID 3437930) is N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

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

The canonical SMILES for N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1.

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

The InChIKey is UOWGPWIDIOOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N6O4/c1-27-16-20-31(21-17-27)41-37(46)34-14-8-9-15-35(34)42-38(47)39(48)43-40-24-30-25-45(32-12-6-3-7-13-32)44-36(30)29-18-22-33(23-19-29)49-26-28-10-4-2-5-11-28/h2-25H,26H2,1H3,(H,41,46)(H,42,47)(H,43,48).

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

N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 648.72 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 3437930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).