3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C28H21ClN4O3 — CID 136755677

About 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 136755677) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
• PubChem CID: 136755677
• Molecular Formula: C28H21ClN4O3
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.13
• IUPAC Name: 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
• SMILES: O=C(N/N=C\c1c(O)ccc2ccccc12)c1cc(-c2cccc(OCc3ccccc3Cl)c2)n[nH]1
• InChI: InChI=1S/C28H21ClN4O3/c29-24-11-4-2-7-20(24)17-36-21-9-5-8-19(14-21)25-15-26(32-31-25)28(35)33-30-16-23-22-10-3-1-6-18(22)12-13-27(23)34/h1-16,34H,17H2,(H,31,32)(H,33,35)/b30-16-
• InChIKey: XWOVYUFPFMDOOH-UHBFCERESA-N
• XLogP: 5.93
• TPSA: 99.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 136755677) is 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C\c1c(O)ccc2ccccc12)c1cc(-c2cccc(OCc3ccccc3Cl)c2)n[nH]1.

What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?

The InChIKey is XWOVYUFPFMDOOH-UHBFCERESA-N. The full InChI is InChI=1S/C28H21ClN4O3/c29-24-11-4-2-7-20(24)17-36-21-9-5-8-19(14-21)25-15-26(32-31-25)28(35)33-30-16-23-22-10-3-1-6-18(22)12-13-27(23)34/h1-16,34H,17H2,(H,31,32)(H,33,35)/b30-16-.

What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?

3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136755677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).