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

• ChemBase ID: 242465
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(c(c(nn1CCO)C)C)N
• Canonical SMILES: OCCn1nc(c(c1N)C)C
• InChI: InChI=1S/C7H13N3O/c1-5-6(2)9-10(3-4-11)7(5)8/h11H,3-4,8H2,1-2H3
• InChIKey: XLRSTZDSVLJJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16147149
• PubChem SID: 164298375
• PubChem CID: 45121382

CALCULATED PROPERTIES

• Acid pKa: 15.397226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40913558
• LogD (pH = 7.4): -0.3841673
• Log P: -0.38383952
• Molar Refractivity: 54.8401 cm^3
• Polarizability: 16.04128 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%