1-benzyl-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase ID: 26808
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(c(c1C)N)C)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1N)C)Cc1ccccc1
• InChI: InChI=1S/C12H15N3/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8,13H2,1-2H3
• InChIKey: VEEPGIBHWRABJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-benzyl-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-Benzyl-3,5-dimethyl-1H-pyrazol-4-ylamine; 1-Benzyl-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 28466-69-5
• MDL Number: MFCD01693691
• PubChem SID: 160990115
• PubChem CID: 206697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6266679
• LogD (pH = 7.4): 1.627573
• Log P: 1.6275846
• Molar Refractivity: 74.0156 cm^3
• Polarizability: 23.156202 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.513

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%