1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 142196
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: Cc1cc(n(n1)Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(cc1C(=O)O)C
• InChI: InChI=1S/C12H11FN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: LCNKEPNSKFFGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(4-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid; 1-(4-氟苄基)-3-甲基-1H-吡唑-5-羧酸

Database IDs

• CAS Number: 618070-43-2
• MDL Number: MFCD03933282
• PubChem SID: 162236426; 24883053
• PubChem CID: 5187245

CALCULATED PROPERTIES

• Acid pKa: 3.3119533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23060217
• LogD (pH = 7.4): -1.4542686
• Log P: 1.8149625
• Molar Refractivity: 71.5156 cm^3
• Polarizability: 22.320751 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11FN2O3

DETAILS

Sigma Aldrich - 639753

Packaging
1 g in glass bottle