4-(4-methyl-1H-pyrazol-1-yl)pyridine hydrochloride

• ChemBase ID: 237031
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1(ncc(c1)C)c1ccncc1.Cl
• Canonical SMILES: Cc1cnn(c1)c1ccncc1.Cl
• InChI: InChI=1S/C9H9N3.ClH/c1-8-6-11-12(7-8)9-2-4-10-5-3-9;/h2-7H,1H3;1H
• InChIKey: PUTXWOROOGVOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)pyridine hydrochloride
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)pyridine hydrochloride
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD22369875
• PubChem SID: 164292941
• PubChem CID: 71755843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39273405
• LogD (pH = 7.4): 0.96231467
• Log P: 1.3548133
• Molar Refractivity: 47.304 cm^3
• Polarizability: 18.277912 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%