1-(4-amino-1H-pyrazol-1-yl)-3-[methoxy(methyl)amino]propan-2-ol

• ChemBase ID: 277396
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: n1(ncc(c1)N)CC(CN(OC)C)O
• Canonical SMILES: CN(OC)CC(Cn1cc(cn1)N)O
• InChI: InChI=1S/C8H16N4O2/c1-11(14-2)5-8(13)6-12-4-7(9)3-10-12/h3-4,8,13H,5-6,9H2,1-2H3
• InChIKey: MNJFEXPNUYEPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1H-pyrazol-1-yl)-3-[methoxy(methyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(4-aminopyrazol-1-yl)-3-[methoxy(methyl)amino]propan-2-ol
• Synonyms: 1-(4-amino-1H-pyrazol-1-yl)-3-[methoxy(methyl)amino]propan-2-ol

Database IDs

• MDL Number: MFCD12095588
• PubChem SID: 164333306
• PubChem CID: 43627675

CALCULATED PROPERTIES

• Acid pKa: 14.285212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4273821
• LogD (pH = 7.4): -1.4264573
• Log P: -1.4264455
• Molar Refractivity: 64.5956 cm^3
• Polarizability: 20.28515 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.091

Product Information

• Purity: 95%