3-(methoxymethyl)-1H-pyrazol-5-amine

• ChemBase ID: 815619
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: [nH]1nc(cc1N)COC
• Canonical SMILES: COCc1cc([nH]n1)N
• InChI: InChI=1S/C5H9N3O/c1-9-3-4-2-5(6)8-7-4/h2H,3H2,1H3,(H3,6,7,8)
• InChIKey: VFDNIDGPEBLDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(methoxymethyl)-2H-pyrazol-3-amine
• Synonyms: 3-(methoxymethyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 739366-03-1

CALCULATED PROPERTIES

• Acid pKa: 13.77191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5060398
• LogD (pH = 7.4): -0.5049704
• Log P: -0.5049565
• Molar Refractivity: 34.744 cm^3
• Polarizability: 12.674691 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%