{4-[4-(3-methylpyridin-4-yl)-1H-pyrazol-3-yl]phenyl}methanamine dihydrochloride

• ChemBase ID: 62190
• Molecular Formular: C16H18Cl2N4
• Molecular Mass: 337.24692
• Monoisotopic Mass: 336.09085196
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)CN)c1c(cncc1)C.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)c1n[nH]cc1c1ccncc1C.Cl.Cl
• InChI: InChI=1S/C16H16N4.2ClH/c1-11-9-18-7-6-14(11)15-10-19-20-16(15)13-4-2-12(8-17)3-5-13;;/h2-7,9-10H,8,17H2,1H3,(H,19,20);2*1H
• InChIKey: FTEIBDPJEZDQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(3-methylpyridin-4-yl)-1H-pyrazol-3-yl]phenyl}methanamine dihydrochloride
• IUPAC Traditional name: {4-[4-(3-methylpyridin-4-yl)-1H-pyrazol-3-yl]phenyl}methanamine dihydrochloride
• Synonyms: 4-[4-(3-Methyl-pyridin-4-yl)-1H-pyrazol-3-yl]-benzylamine dihydrochloride

Database IDs

• MDL Number: MFCD21605827
• PubChem SID: 162027929
• PubChem CID: 71298575

CALCULATED PROPERTIES

• Acid pKa: 14.951518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66820985
• LogD (pH = 7.4): 0.4008348
• Log P: 2.3792481
• Molar Refractivity: 81.0035 cm^3
• Polarizability: 33.42238 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false