4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

• ChemBase ID: 14800
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c(n[nH]c1C)C)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H15N3/c1-8-12(9(2)15-14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3,(H,14,15)
• InChIKey: NRJBRDIARLROID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
• IUPAC Traditional name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
• Synonyms: 4-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)aniline; 4-(3,5-Dimethyl-1H-pyrazol-4-ylmethyl)-phenylamine

Database IDs

• CAS Number: 1030378-93-8
• MDL Number: MFCD03848234
• PubChem SID: 160978107
• PubChem CID: 933861

CALCULATED PROPERTIES

• Acid pKa: 16.036211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8398864
• LogD (pH = 7.4): 1.8708221
• Log P: 1.8712294
• Molar Refractivity: 63.9242 cm^3
• Polarizability: 23.162136 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false