4-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}aniline

• ChemBase ID: 799532
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: Nc1ccc(cc1)c1cnn(c1)CCN(C)C
• Canonical SMILES: CN(CCn1ncc(c1)c1ccc(cc1)N)C
• InChI: InChI=1S/C13H18N4/c1-16(2)7-8-17-10-12(9-15-17)11-3-5-13(14)6-4-11/h3-6,9-10H,7-8,14H2,1-2H3
• InChIKey: WUSYVOALOUXINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}aniline
• IUPAC Traditional name: 4-{1-[2-(dimethylamino)ethyl]pyrazol-4-yl}aniline
• Synonyms: 4-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)aniline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8013829
• LogD (pH = 7.4): -0.09244845
• Log P: 1.2380497
• Molar Refractivity: 82.8171 cm^3
• Polarizability: 28.084816 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%