5-methyl-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 13188
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cnn(c1C)CCC)C(=O)O
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-6(2)7(5-9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: PIOSFPCYOZWBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-propylpyrazole-4-carboxylic acid
• Synonyms: 5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 705270-06-0
• MDL Number: MFCD03194465
• PubChem SID: 160976495
• PubChem CID: 646418

CALCULATED PROPERTIES

• Acid pKa: 3.2769432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0974184
• LogD (pH = 7.4): -2.2995837
• Log P: 1.0075985
• Molar Refractivity: 56.6399 cm^3
• Polarizability: 16.723242 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%