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

• ChemBase ID: 31321
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(n(ncc1)CCC)C(=O)O
• Canonical SMILES: CCCn1nccc1C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-5-9-6(7(10)11)3-4-8-9/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: WGJWTCXVNOHDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1004643-68-8
• MDL Number: MFCD04970195
• PubChem SID: 160994628
• PubChem CID: 7017775

CALCULATED PROPERTIES

• Acid pKa: 3.2838764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3452942
• LogD (pH = 7.4): -2.5725558
• Log P: 0.85802025
• Molar Refractivity: 51.3677 cm^3
• Polarizability: 14.973286 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.319

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%