N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide

C27H23Cl2N5O4 — CID 19658730

About N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide

N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide (PubChem CID 19658730) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide.

Molecular Properties

• Compound Name: N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide
• PubChem CID: 19658730
• Molecular Formula: C27H23Cl2N5O4
• Molecular Weight: 552.42 g/mol
• Exact Mass: 551.11
• IUPAC Name: N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide
• SMILES: Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H23Cl2N5O4/c1-17-24(27(37)34(33(17)2)21-6-4-3-5-7-21)31-25(35)26(36)32-30-15-18-8-12-22(13-9-18)38-16-19-10-11-20(28)14-23(19)29/h3-15H,16H2,1-2H3,(H,31,35)(H,32,36)/b30-15+
• InChIKey: PIZWSIIVVYKXEQ-FJEPWZHXSA-N
• XLogP: 4.46
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
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'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The IUPAC name of N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide (CID 19658730) is N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide.

What is the SMILES notation for N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The canonical SMILES for N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide is Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

The InChIKey is PIZWSIIVVYKXEQ-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c1-17-24(27(37)34(33(17)2)21-6-4-3-5-7-21)31-25(35)26(36)32-30-15-18-8-12-22(13-9-18)38-16-19-10-11-20(28)14-23(19)29/h3-15H,16H2,1-2H3,(H,31,35)(H,32,36)/b30-15+.

What are the key properties of N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide?

N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide has a molecular weight of 552.42 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxamide is sourced from PubChem (CID 19658730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).