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

• ChemBase ID: 245441
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1(nc(c(c1C)CN)C)C(C)(C)C
• Canonical SMILES: NCc1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C10H19N3/c1-7-9(6-11)8(2)13(12-7)10(3,4)5/h6,11H2,1-5H3
• InChIKey: DCZUHXFSOGEOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947001
• PubChem SID: 164301351
• PubChem CID: 24707463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.01416
• LogD (pH = 7.4): -0.7621589
• Log P: 0.91176546
• Molar Refractivity: 66.9816 cm^3
• Polarizability: 21.31209 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%