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

• ChemBase ID: 243989
• Molecular Formular: C11H6F3N2NaO3
• Molecular Mass: 294.1619196
• Monoisotopic Mass: 294.022821
• SMILES: n1(nc(c(c1)O)C(=O)[O-])c1c(C(F)(F)F)cccc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1nn(cc1O)c1ccccc1C(F)(F)F.[Na+]
• InChI: InChI=1S/C11H7F3N2O3.Na/c12-11(13,14)6-3-1-2-4-7(6)16-5-8(17)9(15-16)10(18)19;/h1-5,17H,(H,18,19);/q;+1/p-1
• InChIKey: CSLNMHPBVCAMKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08272789
• PubChem SID: 164299899
• PubChem CID: 23717595

CALCULATED PROPERTIES

• Acid pKa: 2.8423805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72286737
• LogD (pH = 7.4): -0.16459781
• Log P: 3.3267808
• Molar Refractivity: 70.0956 cm^3
• Polarizability: 21.58944 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.03

Product Information

• Purity: 95%