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

C38H29BrN6O4 — CID 3446758

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

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (PubChem CID 3446758) has the molecular formula C38H29BrN6O4 and a molecular weight of 713.59 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• PubChem CID: 3446758
• Molecular Formula: C38H29BrN6O4
• Molecular Weight: 713.59 g/mol
• Exact Mass: 712.14
• IUPAC Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
• SMILES: O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C38H29BrN6O4/c39-29-17-19-30(20-18-29)41-36(46)33-13-7-8-14-34(33)42-37(47)38(48)43-40-23-28-24-45(31-11-5-2-6-12-31)44-35(28)27-15-21-32(22-16-27)49-25-26-9-3-1-4-10-26/h1-24H,25H2,(H,41,46)(H,42,47)(H,43,48)
• InChIKey: ZJWCNSQANLEJAC-UHFFFAOYSA-N
• XLogP: 7.22
• 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	713.59
LogP ≤ 5	7.22
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-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide?

The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide (CID 3446758) is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide.

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

The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1.

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

The InChIKey is ZJWCNSQANLEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29BrN6O4/c39-29-17-19-30(20-18-29)41-36(46)33-13-7-8-14-34(33)42-37(47)38(48)43-40-23-28-24-45(31-11-5-2-6-12-31)44-35(28)27-15-21-32(22-16-27)49-25-26-9-3-1-4-10-26/h1-24H,25H2,(H,41,46)(H,42,47)(H,43,48).

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

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 713.59 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 3446758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).