5-amino-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 69335
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: [nH]1[nH]c(cc1=O)N
• Canonical SMILES: Nc1[nH][nH]c(=O)c1
• InChI: InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H,(H4,4,5,6,7)
• InChIKey: QZBGOTVBHYKUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-1,2-dihydropyrazol-3-one
• Synonyms: 5-Amino-1H-pyrazol-3(2H)-one; 3-Amino-1,2-dihydropyrazol-5-one

Database IDs

• CAS Number: 28491-52-3
• MDL Number: MFCD00204482
• PubChem SID: 162035062
• PubChem CID: 96221

CALCULATED PROPERTIES

• Acid pKa: 9.941935
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3080435
• LogD (pH = 7.4): -1.3091904
• Log P: -1.3080288
• Molar Refractivity: 44.5776 cm^3
• Polarizability: 8.856377 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%