1,5-diethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243209
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1)CC)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1CC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-7-6(8(11)12)5-9-10(7)4-2/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: LFUBLXXJJYZGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,5-diethylpyrazole-4-carboxylic acid
• Synonyms: 1,5-diethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08700654
• PubChem SID: 164299119
• PubChem CID: 23005673

CALCULATED PROPERTIES

• Acid pKa: 3.2692158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1020494
• LogD (pH = 7.4): -2.3005223
• Log P: 1.1375804
• Molar Refractivity: 56.6399 cm^3
• Polarizability: 16.722795 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.688

Product Information

• Purity: 95%