2-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine

• ChemBase ID: 238641
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(n[nH]c(c1)c1ncccc1)C(OCC)OCC
• Canonical SMILES: CCOC(c1n[nH]c(c1)c1ccccn1)OCC
• InChI: InChI=1S/C13H17N3O2/c1-3-17-13(18-4-2)12-9-11(15-16-12)10-7-5-6-8-14-10/h5-9,13H,3-4H2,1-2H3,(H,15,16)
• InChIKey: OFXWGIWGKYVHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine
• IUPAC Traditional name: 2-[5-(diethoxymethyl)-2H-pyrazol-3-yl]pyridine
• Synonyms: 2-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine

Database IDs

• MDL Number: MFCD22378610
• PubChem SID: 164294551
• PubChem CID: 71756210

CALCULATED PROPERTIES

• Acid pKa: 10.057936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0313072
• LogD (pH = 7.4): 2.0370693
• Log P: 2.0380855
• Molar Refractivity: 68.7219 cm^3
• Polarizability: 27.770796 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%