1-ethyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 278345
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(nn(c1)CC)C(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-4-11-5-7(9(12)13)8(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
• InChIKey: IVARKJYLODBSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-ethyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14619983
• PubChem SID: 164334255
• PubChem CID: 53534949

CALCULATED PROPERTIES

• Acid pKa: 3.2621064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4882139
• LogD (pH = 7.4): -1.6552399
• Log P: 1.5801789
• Molar Refractivity: 60.7591 cm^3
• Polarizability: 18.549997 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%