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

C26H20BrF3N4O3 — CID 137091061

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

5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 137091061) has the molecular formula C26H20BrF3N4O3 and a molecular weight of 573.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 137091061
• Molecular Formula: C26H20BrF3N4O3
• Molecular Weight: 573.37 g/mol
• Exact Mass: 572.07
• IUPAC Name: 5-(4-bromophenyl)-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(Br)cc3)c2C)ccc1O
• InChI: InChI=1S/C26H20BrF3N4O3/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: VTXXZHWEZRWWIT-XAZZYMPDSA-N
• XLogP: 6.11
• 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	573.37
LogP ≤ 5	6.11
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-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 137091061) is 5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-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(Br)cc3)c2C)ccc1O.

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

The InChIKey is VTXXZHWEZRWWIT-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H20BrF3N4O3/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-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 573.37 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137091061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).