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

• ChemBase ID: 50909
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(nn(c1)CC)C1CC1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C9H12N2O2/c1-2-11-5-7(9(12)13)8(10-11)6-3-4-6/h5-6H,2-4H2,1H3,(H,12,13)
• InChIKey: IKMAFDSYDTXWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-1-ethylpyrazole-4-carboxylic acid
• Synonyms: 3-Cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04970942
• PubChem SID: 162055672
• PubChem CID: 19621361

CALCULATED PROPERTIES

• Acid pKa: 3.4350243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7626592
• LogD (pH = 7.4): -2.0766387
• Log P: 1.1548016
• Molar Refractivity: 58.9569 cm^3
• Polarizability: 17.837137 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%