N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide

C24H22BrClN4O3 — CID 137265671

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide (PubChem CID 137265671) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide
• PubChem CID: 137265671
• Molecular Formula: C24H22BrClN4O3
• Molecular Weight: 529.82 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide
• SMILES: O=C(N/N=C/c1cc(Br)ccc1O)C1CC(c2ccccc2OCc2ccccc2Cl)NN1
• InChI: InChI=1S/C24H22BrClN4O3/c25-17-9-10-22(31)16(11-17)13-27-30-24(32)21-12-20(28-29-21)18-6-2-4-8-23(18)33-14-15-5-1-3-7-19(15)26/h1-11,13,20-21,28-29,31H,12,14H2,(H,30,32)/b27-13+
• InChIKey: ZBKUSCRICCHAIC-UVHMKAGCSA-N
• XLogP: 4.45
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.82
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide (CID 137265671) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide?

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)C1CC(c2ccccc2OCc2ccccc2Cl)NN1.

What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide?

The InChIKey is ZBKUSCRICCHAIC-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c25-17-9-10-22(31)16(11-17)13-27-30-24(32)21-12-20(28-29-21)18-6-2-4-8-23(18)33-14-15-5-1-3-7-19(15)26/h1-11,13,20-21,28-29,31H,12,14H2,(H,30,32)/b27-13+.

What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide?

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide has a molecular weight of 529.82 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 137265671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).