5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 273828
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(n(nc1C)C)OC)C(=O)O
• Canonical SMILES: COc1n(C)nc(c1C(=O)O)C
• InChI: InChI=1S/C7H10N2O3/c1-4-5(7(10)11)6(12-3)9(2)8-4/h1-3H3,(H,10,11)
• InChIKey: GUZMIQWLRGBSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 5-methoxy-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11191357
• PubChem SID: 164329738
• PubChem CID: 23361779

CALCULATED PROPERTIES

• Acid pKa: 3.9553754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4639602
• LogD (pH = 7.4): -3.0805507
• Log P: 0.0056411745
• Molar Refractivity: 52.5256 cm^3
• Polarizability: 15.638359 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%