5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide

• ChemBase ID: 86111
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1(c(cc(n1)C)O)C(=N)N
• Canonical SMILES: Cc1cc(n(n1)C(=N)N)O
• InChI: InChI=1S/C5H8N4O/c1-3-2-4(10)9(8-3)5(6)7/h2,10H,1H3,(H3,6,7)
• InChIKey: YEWVDWICZGEOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: 5-hydroxy-3-methylpyrazole-1-carboximidamide
• Synonyms: 5-hydroxy-3-methyl-1H-pyrazole-1-carboximidamide

Database IDs

• MDL Number: MFCD01764742
• PubChem SID: 162073227
• PubChem CID: 3515186

CALCULATED PROPERTIES

• Polarizability: 13.272575 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 4.5266967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6466272
• LogD (pH = 7.4): -0.603713
• Log P: -0.60403556
• Molar Refractivity: 56.7271 cm^3