1-butyl-4-chloro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283613
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(cn(n1)CCCC)Cl)C(=O)O
• Canonical SMILES: CCCCn1cc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C8H11ClN2O2/c1-2-3-4-11-5-6(9)7(10-11)8(12)13/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: MHJDAWLGUWVPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-butyl-4-chloropyrazole-3-carboxylic acid
• Synonyms: 1-butyl-4-chloro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805222
• PubChem SID: 180669144
• PubChem CID: 19619888

CALCULATED PROPERTIES

• Acid pKa: 3.036407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05701375
• LogD (pH = 7.4): -1.0976543
• Log P: 2.3724828
• Molar Refractivity: 60.524 cm^3
• Polarizability: 18.78719 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%