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

• ChemBase ID: 244705
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c([nH]nc1C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1[nH]nc(c1C(=O)O)C)C
• InChI: InChI=1S/C8H12N2O2/c1-4(2)7-6(8(11)12)5(3)9-10-7/h4H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: HXAJNSBKLLEPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06823675
• PubChem SID: 164300615
• PubChem CID: 43144165

CALCULATED PROPERTIES

• Acid pKa: 2.0180824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.28901
• LogD (pH = 7.4): -2.3181982
• Log P: 0.5761543
• Molar Refractivity: 45.7384 cm^3
• Polarizability: 16.723173 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.604

Product Information

• Purity: 95%