5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 260248
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1(c([nH]nc1OCCCO)N)C#N
• Canonical SMILES: Nc1c(C#N)c(n[nH]1)OCCCO
• InChI: InChI=1S/C7H10N4O2/c8-4-5-6(9)10-11-7(5)13-3-1-2-12/h12H,1-3H2,(H3,9,10,11)
• InChIKey: MZBPKHLHRUZEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(3-hydroxypropoxy)-2H-pyrazole-4-carbonitrile
• Synonyms: 5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09702276
• PubChem SID: 164316158
• PubChem CID: 16228911

CALCULATED PROPERTIES

• Acid pKa: 12.609714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.79952145
• LogD (pH = 7.4): -0.7994683
• Log P: -0.79946494
• Molar Refractivity: 47.3551 cm^3
• Polarizability: 17.034088 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%