3,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 43190
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1nc(c(c1C)C(=O)O)C)C
• InChI: InChI=1S/C15H18N2O2/c1-9(2)12-5-7-13(8-6-12)17-11(4)14(15(18)19)10(3)16-17/h5-9H,1-4H3,(H,18,19)
• InChIKey: FWWCOCZDSBATDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Isopropylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11501767
• PubChem SID: 162047953
• PubChem CID: 30772818

CALCULATED PROPERTIES

• Acid pKa: 3.220494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84913254
• LogD (pH = 7.4): -0.17936282
• Log P: 2.8728914
• Molar Refractivity: 75.6079 cm^3
• Polarizability: 28.703663 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 177 °C; 174-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%