3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114066
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(cc1c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-7-4-9(3)10(5-8(7)2)11-6-12(13(16)17)15-14-11/h4-6H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: MXSQCTXNKKEECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2,4,5-trimethylphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD21091630
• PubChem SID: 162100197
• PubChem CID: 3450781

CALCULATED PROPERTIES

• Acid pKa: 3.4913125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4234188
• LogD (pH = 7.4): 0.049079407
• Log P: 3.4283538
• Molar Refractivity: 66.7669 cm^3
• Polarizability: 25.70913 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.062

Product Information

• Purity: 95%