4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 233240
• Molecular Formular: C11H9F3N4O2
• Molecular Mass: 286.2099696
• Monoisotopic Mass: 286.06776021
• SMILES: n1(nc(c(c1)O)C(=O)NN)c1c(C(F)(F)F)cccc1
• Canonical SMILES: NNC(=O)c1nn(cc1O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O2/c12-11(13,14)6-3-1-2-4-7(6)18-5-8(19)9(17-18)10(20)16-15/h1-5,19H,15H2,(H,16,20)
• InChIKey: IVMVFQXFYMNZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbohydrazide
• Synonyms: 4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD06335056
• PubChem SID: 164289150
• PubChem CID: 2113983

CALCULATED PROPERTIES

• Acid pKa: 6.6660757
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1890032
• LogD (pH = 7.4): 1.4933964
• Log P: 2.2233624
• Molar Refractivity: 65.5648 cm^3
• Polarizability: 23.571062 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%