5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245385
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(n(nc1)C1CCOCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)C1CCOCC1
• InChI: InChI=1S/C10H14N2O3/c1-7-9(10(13)14)6-11-12(7)8-2-4-15-5-3-8/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: KURHRJDWCKRYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(oxan-4-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD23144052
• PubChem SID: 164301295
• PubChem CID: 71757701

CALCULATED PROPERTIES

• Acid pKa: 3.2744155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0159771
• LogD (pH = 7.4): -3.2178144
• Log P: 0.2194362
• Molar Refractivity: 65.8428 cm^3
• Polarizability: 20.406597 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%