ethyl 4-fluoro-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 244405
• Molecular Formular: C7H9FN2O2
• Molecular Mass: 172.1569632
• Monoisotopic Mass: 172.06480576
• SMILES: c1(n[nH]c(c1F)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1F)C
• InChI: InChI=1S/C7H9FN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
• InChIKey: IORLZUSUXYOBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluoro-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-fluoro-5-methyl-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-fluoro-5-methyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD16619994
• PubChem SID: 164300315
• PubChem CID: 56956235

CALCULATED PROPERTIES

• Acid pKa: 11.836697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1658281
• LogD (pH = 7.4): 1.1658128
• Log P: 1.1658283
• Molar Refractivity: 41.5134 cm^3
• Polarizability: 15.015376 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%