3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 312430
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4H,1,5H2,2-3H3,(H,12,13)
• InChIKey: WCYLMCFEDFIENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-allyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1015846-06-6
• MDL Number: MFCD08691921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3173887
• LogD (pH = 7.4): -2.3502557
• Log P: 0.5947803
• Molar Refractivity: 61.1215 cm^3
• Polarizability: 18.304346 Å^3
• Polar Surface Area: 55.12 Å^2