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

• ChemBase ID: 31319
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(cn(nc1)CCC)C(=O)O
• Canonical SMILES: CCCn1cc(cn1)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: VLQMAVVBCYNBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-propylpyrazole-4-carboxylic acid
• Synonyms: 1-Propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04970190
• PubChem SID: 160994626
• PubChem CID: 6485386

CALCULATED PROPERTIES

• Acid pKa: 3.4271922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1293788
• LogD (pH = 7.4): -2.4594567
• Log P: 0.93801916
• Molar Refractivity: 51.4902 cm^3
• Polarizability: 14.971226 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%