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

• ChemBase ID: 250455
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(c(c1C)CN)C)Cc1ccccc1
• Canonical SMILES: NCc1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H17N3/c1-10-13(8-14)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9,14H2,1-2H3
• InChIKey: LVFJOKRQRQBQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-benzyl-3,5-dimethylpyrazol-4-yl)methanamine
• Synonyms: (1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylamine

Database IDs

• MDL Number: MFCD07346343
• PubChem SID: 164306365
• PubChem CID: 7131118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3439205
• LogD (pH = 7.4): -0.09278275
• Log P: 1.582279
• Molar Refractivity: 77.7886 cm^3
• Polarizability: 25.396646 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%