4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase ID: 41468
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: n1(c(=O)c(c([nH]1)C)CCO)C(=N)N
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)C(=N)N
• InChI: InChI=1S/C7H12N4O2/c1-4-5(2-3-12)6(13)11(10-4)7(8)9/h10,12H,2-3H2,1H3,(H3,8,9)
• InChIKey: BUUBDDAVRQDZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: 4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazole-1-carboximidamide
• Synonyms: 4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

Database IDs

• CAS Number: 210417-12-2
• MDL Number: MFCD03848520
• PubChem SID: 162046231
• PubChem CID: 380618

CALCULATED PROPERTIES

• Acid pKa: 3.2467458
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.756175
• LogD (pH = 7.4): -2.9874134
• Log P: -2.016914
• Molar Refractivity: 69.1842 cm^3
• Polarizability: 17.57398 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%