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

• ChemBase ID: 114085
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(n(nc(c1)c1cc(c(cc1C)C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(cc1c1cc(n(n1)C)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-8-5-10(3)11(6-9(8)2)12-7-13(14(17)18)16(4)15-12/h5-7H,1-4H3,(H,17,18)
• InChIKey: GQPHHSOBANUSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091631
• PubChem SID: 162099118
• PubChem CID: 52903488

CALCULATED PROPERTIES

• Acid pKa: 3.277834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3423634
• LogD (pH = 7.4): 0.12009676
• Log P: 3.5520298
• Molar Refractivity: 81.9829 cm^3
• Polarizability: 27.471058 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.443

Product Information

• Purity: 95%