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

• ChemBase ID: 283864
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(cn(n1)CCC)Cl)C(=O)O
• Canonical SMILES: CCCn1cc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C7H9ClN2O2/c1-2-3-10-4-5(8)6(9-10)7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: GOCIYBNXHSTMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-propyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-propylpyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1-propyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04970192
• PubChem SID: 180669395
• PubChem CID: 6485388

CALCULATED PROPERTIES

• Acid pKa: 3.0364077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50158185
• LogD (pH = 7.4): -1.542223
• Log P: 1.9279141
• Molar Refractivity: 55.923 cm^3
• Polarizability: 16.970787 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%