[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 270583
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(nn(c1)C)C(C)C)CN
• Canonical SMILES: NCc1cn(nc1C(C)C)C
• InChI: InChI=1S/C8H15N3/c1-6(2)8-7(4-9)5-11(3)10-8/h5-6H,4,9H2,1-3H3
• InChIKey: QXAWBMLPFWBBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: (3-isopropyl-1-methylpyrazol-4-yl)methanamine
• Synonyms: [1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD11858228
• PubChem SID: 164326493
• PubChem CID: 39869194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0186281
• LogD (pH = 7.4): -0.75001866
• Log P: 0.9017666
• Molar Refractivity: 57.2277 cm^3
• Polarizability: 17.704071 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%