[5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 241904
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(ncc(c1C)CN)CC(C)C
• Canonical SMILES: NCc1cnn(c1C)CC(C)C
• InChI: InChI=1S/C9H17N3/c1-7(2)6-12-8(3)9(4-10)5-11-12/h5,7H,4,6,10H2,1-3H3
• InChIKey: BXBJVBGJKASQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanamine
• Synonyms: [5-methyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD16042667
• PubChem SID: 164297814
• PubChem CID: 60866655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9595345
• LogD (pH = 7.4): -0.72334856
• Log P: 0.9707388
• Molar Refractivity: 62.3287 cm^3
• Polarizability: 19.549772 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%