5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245047
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(n(nc1)CC)C1CC1)C(=O)O
• Canonical SMILES: CCn1ncc(c1C1CC1)C(=O)O
• InChI: InChI=1S/C9H12N2O2/c1-2-11-8(6-3-4-6)7(5-10-11)9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
• InChIKey: VNGKFWTUFPIGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-ethylpyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14619945
• PubChem SID: 164300957
• PubChem CID: 61265678

CALCULATED PROPERTIES

• Acid pKa: 3.4489434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0171658
• LogD (pH = 7.4): -2.3554735
• Log P: 1.0388274
• Molar Refractivity: 59.3093 cm^3
• Polarizability: 17.838448 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%