(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 30710
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(c(c1C)CN)C)c1ccccc1
• Canonical SMILES: NCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8,13H2,1-2H3
• InChIKey: OBCGZRPPRQGJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3,5-dimethyl-1-phenylpyrazol-4-yl)methanamine
• Synonyms: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine; (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylamine; C-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-methylamine

Database IDs

• CAS Number: 879896-52-3
• MDL Number: MFCD02055795
• PubChem SID: 160994017
• PubChem CID: 818484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4023261
• LogD (pH = 7.4): -0.12634574
• Log P: 1.5157642
• Molar Refractivity: 62.6343 cm^3
• Polarizability: 24.334562 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.586

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%