3-butyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 17779
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cc(n[nH]1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
• InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-butyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-Butyl-2H-pyrazole-3-carboxylic acid; 3-Butyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07186417
• PubChem SID: 160981086
• PubChem CID: 6485181

CALCULATED PROPERTIES

• Acid pKa: 3.5220656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42177165
• LogD (pH = 7.4): -1.8010678
• Log P: 1.422213
• Molar Refractivity: 45.2995 cm^3
• Polarizability: 16.800037 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.795

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%