5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C26H20ClF3N4O3 — CID 137091057

About 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 137091057) has the molecular formula C26H20ClF3N4O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 137091057
• Molecular Formula: C26H20ClF3N4O3
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.12
• IUPAC Name: 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2nn(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3)c2C)ccc1O
• InChI: InChI=1S/C26H20ClF3N4O3/c1-15-23(25(36)32-31-14-16-3-12-21(35)22(13-16)37-2)33-34(24(15)17-4-8-19(27)9-5-17)20-10-6-18(7-11-20)26(28,29)30/h3-14,35H,1-2H3,(H,32,36)/b31-14+
• InChIKey: XUYYAKITOXFFJX-XAZZYMPDSA-N
• XLogP: 6.00
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 137091057) is 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3)c2C)ccc1O.

What is the InChIKey of 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is XUYYAKITOXFFJX-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3/c1-15-23(25(36)32-31-14-16-3-12-21(35)22(13-16)37-2)33-34(24(15)17-4-8-19(27)9-5-17)20-10-6-18(7-11-20)26(28,29)30/h3-14,35H,1-2H3,(H,32,36)/b31-14+.

What are the key properties of 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 528.92 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137091057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).