3-amino-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 124510
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N1=C(CC(=O)N1)N
• Canonical SMILES: O=C1NN=C(C1)N
• InChI: InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)
• InChIKey: UELIBMUMKLRTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-amino-2,4-dihydropyrazol-3-one
• Synonyms: 5-Amino-2,4-dihydro-3H-pyrazol-3-one; 3-Amino-2-pyrazolin-5-one; 3-Amino-5-hydroxypyrazole; NSC 30480; NSC 34806; NSC 50565; 3-Amino-5-pyrazolone; 3-amino-1H-pyrazol-5(4H)-one

Database IDs

• CAS Number: 6126-22-3
• MDL Number: MFCD00233932
• PubChem SID: 162218863
• PubChem CID: 73538

CALCULATED PROPERTIES

• Log P: -1.4343354
• Molar Refractivity: 23.2114 cm^3
• Polarizability: 8.705157 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.1018305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4365525
• LogD (pH = 7.4): -1.4344466

PROPERTIES

Product Information

• Purity: 98%

DETAILS

InterBioScreen - BB_SC-9099

Tautomers

Toronto Research Chemicals - A628955

Amino-substituted heterocyclic compound with moderate alanine racemase inhibitory activity.

REFERENCES

• Kim, M. et al.: Med. Chem. Res., 12, 130 (2003)