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

• ChemBase ID: 284795
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1c(c(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(Oc2n(C)nc(c2C(=O)O)C)c(c(c1)C)C
• InChI: InChI=1S/C15H18N2O3/c1-8-6-9(2)10(3)12(7-8)20-14-13(15(18)19)11(4)16-17(14)5/h6-7H,1-5H3,(H,18,19)
• InChIKey: CNKNPHOFFFTVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13381821
• PubChem SID: 180670326
• PubChem CID: 28952589

CALCULATED PROPERTIES

• Acid pKa: 3.9249876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7181107
• LogD (pH = 7.4): 0.10868062
• Log P: 3.3199012
• Molar Refractivity: 87.4268 cm^3
• Polarizability: 28.63459 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%