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

• ChemBase ID: 18644
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(C(=O)O)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-3-6-5(7(10)11)4-8-9-6/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
• InChIKey: TTYBHHWZZJPNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1H-pyrazole-4-carboxylic acid; 3-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-propyl-2H-pyrazole-4-carboxylic acid; 3-propyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 5-propyl-1H-pyrazole-4-carboxylic acid; 3-Propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1007541-75-4
• MDL Number: MFCD08144099
• PubChem SID: 160981951
• PubChem CID: 6484195

CALCULATED PROPERTIES

• Acid pKa: 3.2825778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0607345
• LogD (pH = 7.4): -2.2328916
• Log P: 0.91683084
• Molar Refractivity: 40.821 cm^3
• Polarizability: 14.97174 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%