1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 245998
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1n(c(cc1C(=O)O)C)C(C1CC1)C
• Canonical SMILES: CC(n1nc(cc1C)C(=O)O)C1CC1
• InChI: InChI=1S/C10H14N2O2/c1-6-5-9(10(13)14)11-12(6)7(2)8-3-4-8/h5,7-8H,3-4H2,1-2H3,(H,13,14)
• InChIKey: DHYDNNBBTZBCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1-cyclopropylethyl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(1-cyclopropylethyl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 164301908
• PubChem CID: 71757852

CALCULATED PROPERTIES

• Acid pKa: 3.175659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46146208
• LogD (pH = 7.4): -1.6088352
• Log P: 1.8412527
• Molar Refractivity: 63.3561 cm^3
• Polarizability: 19.673325 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%