3-methyl-1-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245215
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(cn(nc1C)C1CCOC1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C)C1COCC1
• InChI: InChI=1S/C9H12N2O3/c1-6-8(9(12)13)4-11(10-6)7-2-3-14-5-7/h4,7H,2-3,5H2,1H3,(H,12,13)
• InChIKey: IDIIPFGIBWQHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-(oxolan-3-yl)pyrazole-4-carboxylic acid
• Synonyms: 3-methyl-1-(oxolan-3-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20330738
• PubChem SID: 164301125
• PubChem CID: 64447999

CALCULATED PROPERTIES

• Acid pKa: 3.290029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1827228
• LogD (pH = 7.4): -3.3534563
• Log P: -0.17644393
• Molar Refractivity: 60.4192 cm^3
• Polarizability: 18.582603 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.051

Product Information

• Purity: 95%