1-amino-2-(1-methyl-1H-pyrazol-4-yl)propan-2-ol

• ChemBase ID: 278516
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(cn(nc1)C)C(O)(CN)C
• Canonical SMILES: NCC(c1cnn(c1)C)(O)C
• InChI: InChI=1S/C7H13N3O/c1-7(11,5-8)6-3-9-10(2)4-6/h3-4,11H,5,8H2,1-2H3
• InChIKey: TYVNHUYYFGJCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(1-methyl-1H-pyrazol-4-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(1-methylpyrazol-4-yl)propan-2-ol
• Synonyms: 1-amino-2-(1-methyl-1H-pyrazol-4-yl)propan-2-ol

Database IDs

• MDL Number: MFCD20233475
• PubChem SID: 164334426
• PubChem CID: 54594905

CALCULATED PROPERTIES

• Acid pKa: 13.683278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7442672
• LogD (pH = 7.4): -2.4789066
• Log P: -0.82288396
• Molar Refractivity: 54.0355 cm^3
• Polarizability: 16.568148 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.211

Product Information

• Purity: 95%