4-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine

• ChemBase ID: 238642
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(n[nH]c(c1)c1ccncc1)C(OCC)OCC
• Canonical SMILES: CCOC(c1n[nH]c(c1)c1ccncc1)OCC
• InChI: InChI=1S/C13H17N3O2/c1-3-17-13(18-4-2)12-9-11(15-16-12)10-5-7-14-8-6-10/h5-9,13H,3-4H2,1-2H3,(H,15,16)
• InChIKey: FBACWEBHVJNAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine
• IUPAC Traditional name: 4-[5-(diethoxymethyl)-2H-pyrazol-3-yl]pyridine
• Synonyms: 4-[3-(diethoxymethyl)-1H-pyrazol-5-yl]pyridine

Database IDs

• MDL Number: MFCD22378611
• PubChem SID: 164294552
• PubChem CID: 71756211

CALCULATED PROPERTIES

• Acid pKa: 13.013552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5776265
• LogD (pH = 7.4): 1.6511884
• Log P: 1.6522353
• Molar Refractivity: 69.0939 cm^3
• Polarizability: 27.763374 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%