[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanamine

• ChemBase ID: 238449
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(cc1C)C)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,8,13H2,1-2H3
• InChIKey: VYQNOSSOUOYTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine
• Synonyms: [2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD04971081
• PubChem SID: 164294359
• PubChem CID: 19616721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4858814
• LogD (pH = 7.4): -0.6624672
• Log P: 1.5157642
• Molar Refractivity: 62.6343 cm^3
• Polarizability: 24.335093 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%