3-(diethoxymethyl)-5-(3-fluorophenyl)-1H-pyrazole

• ChemBase ID: 236769
• Molecular Formular: C14H17FN2O2
• Molecular Mass: 264.2953832
• Monoisotopic Mass: 264.12740601
• SMILES: c1(n[nH]c(c1)c1cc(F)ccc1)C(OCC)OCC
• Canonical SMILES: CCOC(c1n[nH]c(c1)c1cccc(c1)F)OCC
• InChI: InChI=1S/C14H17FN2O2/c1-3-18-14(19-4-2)13-9-12(16-17-13)10-6-5-7-11(15)8-10/h5-9,14H,3-4H2,1-2H3,(H,16,17)
• InChIKey: TVILWZYLFFMDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxymethyl)-5-(3-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(diethoxymethyl)-5-(3-fluorophenyl)-1H-pyrazole
• Synonyms: 3-(diethoxymethyl)-5-(3-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD22369856
• PubChem SID: 164292679
• PubChem CID: 71755784

CALCULATED PROPERTIES

• Acid pKa: 13.0192795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.012601
• LogD (pH = 7.4): 3.0126085
• Log P: 3.0126095
• Molar Refractivity: 71.4672 cm^3
• Polarizability: 28.312542 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%