3-(methoxymethyl)-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 246881
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(c(cn1C)N)COC
• Canonical SMILES: COCc1nn(cc1N)C
• InChI: InChI=1S/C6H11N3O/c1-9-3-5(7)6(8-9)4-10-2/h3H,4,7H2,1-2H3
• InChIKey: XWBPAFFFOLTPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(methoxymethyl)-1-methylpyrazol-4-amine
• Synonyms: 3-(methoxymethyl)-1-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD19215685
• PubChem SID: 164302791
• PubChem CID: 55284554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4705794
• LogD (pH = 7.4): -0.47057155
• Log P: -0.47057146
• Molar Refractivity: 50.7067 cm^3
• Polarizability: 14.429471 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.78

Product Information

• Purity: 95%