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

• ChemBase ID: 33361
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1C)C(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
• InChIKey: YLPYLNUXWGDQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1007542-01-9
• MDL Number: MFCD06260701
• PubChem SID: 160996668
• PubChem CID: 5230054

CALCULATED PROPERTIES

• Acid pKa: 1.9807531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2751937
• LogD (pH = 7.4): -2.308108
• Log P: 0.6318418
• Molar Refractivity: 61.1262 cm^3
• Polarizability: 18.475597 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false