1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 101471
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: c1(c(c(n(n1)C)Oc1ccccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1ccccc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-17-10(20-7-5-3-2-4-6-7)8(11(18)19)9(16-17)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: JLFWKPKAZSVCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 921939-08-4
• MDL Number: MFCD06203565
• PubChem SID: 162087955
• PubChem CID: 24229721

CALCULATED PROPERTIES

• Acid pKa: 3.9951355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3977981
• LogD (pH = 7.4): -0.24989645
• Log P: 2.9119658
• Molar Refractivity: 73.3134 cm^3
• Polarizability: 22.941996 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%