3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283757
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(nn(c1)C)C1CC1)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C8H10N2O2/c1-10-4-6(8(11)12)7(9-10)5-2-3-5/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: XZXPFRVWRDVHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04970940
• PubChem SID: 180669288
• PubChem CID: 19576794

CALCULATED PROPERTIES

• Acid pKa: 3.4379287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1190674
• LogD (pH = 7.4): -2.433336
• Log P: 0.78880066
• Molar Refractivity: 54.2083 cm^3
• Polarizability: 16.011593 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%