1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 31991
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(nn(c2c1CCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)C
• InChI: InChI=1S/C8H10N2O2/c1-10-6-4-2-3-5(6)7(9-10)8(11)12/h2-4H2,1H3,(H,11,12)
• InChIKey: VJHXHXGIWYIILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-1,4,5,6-tetrahydro-cyclopentapyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09901262
• PubChem SID: 160995298
• PubChem CID: 24271363

CALCULATED PROPERTIES

• Acid pKa: 3.1551218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1053491
• LogD (pH = 7.4): -2.2370906
• Log P: 1.2163184
• Molar Refractivity: 54.7583 cm^3
• Polarizability: 15.945107 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false