3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline

• ChemBase ID: 122221
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(cc1C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C12H15N3/c1-9-6-10(2)15(14-9)8-11-4-3-5-12(13)7-11/h3-7H,8,13H2,1-2H3
• InChIKey: CFQRNXKPVQMHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]aniline
• Synonyms: 3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)aniline; 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD03422527
• PubChem SID: 162216574
• PubChem CID: 7019291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6000342
• LogD (pH = 7.4): 1.6272278
• Log P: 1.6275846
• Molar Refractivity: 74.0156 cm^3
• Polarizability: 23.159662 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%