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

• ChemBase ID: 248404
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(cn(nc1C)C(COC)C)C(=O)O
• Canonical SMILES: COCC(n1nc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C9H14N2O3/c1-6(5-14-3)11-4-8(9(12)13)7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)
• InChIKey: LOCZDXNZJXUXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methoxypropan-2-yl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1-methoxypropan-2-yl)-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(1-methoxypropan-2-yl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20330786
• PubChem SID: 164304314
• PubChem CID: 64448426

CALCULATED PROPERTIES

• Acid pKa: 3.2906866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7143228
• LogD (pH = 7.4): -2.8850775
• Log P: 0.29043862
• Molar Refractivity: 62.2714 cm^3
• Polarizability: 19.288687 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.604

Product Information

• Purity: 95%