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

• ChemBase ID: 30531
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)O
• Canonical SMILES: CCn1cc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-2-9-3-4(7)5(8-9)6(10)11/h3H,2H2,1H3,(H,10,11)
• InChIKey: ABUPYBBLLDSUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-ethylpyrazole-3-carboxylic acid
• Synonyms: 4-Chloro-1-ethyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 512810-20-7
• MDL Number: MFCD02090840
• PubChem SID: 160993838
• PubChem CID: 589820

CALCULATED PROPERTIES

• Acid pKa: 3.036429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.024086
• LogD (pH = 7.4): -2.0647428
• Log P: 1.4053917
• Molar Refractivity: 51.399 cm^3
• Polarizability: 15.15984 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%