1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 273296
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(nn(c1C)CCCl)C)C(=O)O
• Canonical SMILES: ClCCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13)
• InChIKey: RXGFXRKWRWNSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18785464
• PubChem SID: 164329206
• PubChem CID: 52908290

CALCULATED PROPERTIES

• Acid pKa: 1.9875876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.383881
• LogD (pH = 7.4): -2.4169648
• Log P: 0.51657027
• Molar Refractivity: 61.3021 cm^3
• Polarizability: 18.548399 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%