(3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 246373
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: c1(c(n(nc1CC)C)OC)CN
• Canonical SMILES: NCc1c(CC)nn(c1OC)C
• InChI: InChI=1S/C8H15N3O/c1-4-7-6(5-9)8(12-3)11(2)10-7/h4-5,9H2,1-3H3
• InChIKey: CBQWQAQDDYPUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methanamine
• Synonyms: (3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine

Database IDs

• PubChem SID: 164302283
• PubChem CID: 71757970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4380136
• LogD (pH = 7.4): -0.8603859
• Log P: 0.29040006
• Molar Refractivity: 58.3697 cm^3
• Polarizability: 18.386568 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%