2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 262401
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(nc(c(c1C)N)C)CCO
• Canonical SMILES: OCCn1nc(c(c1C)N)C
• InChI: InChI=1S/C7H13N3O/c1-5-7(8)6(2)10(9-5)3-4-11/h11H,3-4,8H2,1-2H3
• InChIKey: ILGBSXKFZVVRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-amino-3,5-dimethylpyrazol-1-yl)ethanol
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol; 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 5920-56-9
• MDL Number: MFCD11147854
• PubChem SID: 164318311
• PubChem CID: 28492268

CALCULATED PROPERTIES

• Acid pKa: 15.406665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78795385
• LogD (pH = 7.4): -0.78700274
• Log P: -0.7869906
• Molar Refractivity: 55.6953 cm^3
• Polarizability: 16.042017 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%