5-amino-3-methoxy-1H-pyrazole-4-carbonitrile

• ChemBase ID: 256772
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1(c([nH]nc1OC)N)C#N
• Canonical SMILES: COc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C5H6N4O/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)
• InChIKey: LBMAZPZMEWQBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702270
• PubChem SID: 164312682
• PubChem CID: 14606881

CALCULATED PROPERTIES

• Acid pKa: 12.625391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16938233
• LogD (pH = 7.4): -0.16932596
• Log P: -0.16932268
• Molar Refractivity: 36.1974 cm^3
• Polarizability: 12.709662 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%