1-(4-amino-1H-pyrazol-1-yl)-3-(dimethylamino)propan-2-ol

• ChemBase ID: 271567
• Molecular Formular: C8H16N4O
• Molecular Mass: 184.23884
• Monoisotopic Mass: 184.13241115
• SMILES: n1(ncc(c1)N)CC(CN(C)C)O
• Canonical SMILES: OC(Cn1ncc(c1)N)CN(C)C
• InChI: InChI=1S/C8H16N4O/c1-11(2)5-8(13)6-12-4-7(9)3-10-12/h3-4,8,13H,5-6,9H2,1-2H3
• InChIKey: FKYHZSPIYLDCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11654984
• PubChem SID: 164327477
• PubChem CID: 43369894

CALCULATED PROPERTIES

• Acid pKa: 14.366356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2822485
• LogD (pH = 7.4): -2.7320206
• Log P: -1.0395105
• Molar Refractivity: 63.6434 cm^3
• Polarizability: 19.55934 Å^3
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): -1.074

Product Information

• Purity: 95%