3-methoxy-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 243477
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: c1(c(nn(c1)C)OC)N
• Canonical SMILES: COc1nn(cc1N)C
• InChI: InChI=1S/C5H9N3O/c1-8-3-4(6)5(7-8)9-2/h3H,6H2,1-2H3
• InChIKey: BRXSXFLSHMQQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-methoxy-1-methylpyrazol-4-amine
• Synonyms: 3-methoxy-1-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD18809383
• PubChem SID: 164299387
• PubChem CID: 45078774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.008961415
• LogD (pH = 7.4): 0.008966124
• Log P: 0.008966184
• Molar Refractivity: 46.4385 cm^3
• Polarizability: 12.590057 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.371

Product Information

• Purity: 95%