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

• ChemBase ID: 85686
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N1(c2ccccc2)N=C(N)CC1=O
• Canonical SMILES: O=C1CC(=NN1c1ccccc1)N
• InChI: InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
• InChIKey: LPOVZHYARSAVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-amino-2-phenyl-4H-pyrazol-3-one
• Synonyms: 5-Amino-2,4-dihydro-2-phenyl-3H-pyrazol-3-one; 3-Amino-1-phenyl-2-pyrazolin-5-one; 3-Amino-4,5-dihydro-1-phenyl-1H-pyrazol-5-one; 5-Amino-2,4-dihydro-2-phenyl-3H-pyrazol-3-one; 3-amino-1-phenyl-1H-pyrazol-5(4H)-one; 3-氨基-1-苯基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 4149-06-8
• EC Number: 223-974-0
• MDL Number: MFCD00003137
• Beilstein Number: 153681
• PubChem SID: 162072802
• PubChem CID: 77794

CALCULATED PROPERTIES

• Acid pKa: 12.3623495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44727647
• LogD (pH = 7.4): 0.44729415
• Log P: 0.44729915
• Molar Refractivity: 47.8857 cm^3
• Polarizability: 18.18156 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-215°C; ca 213°C dec.

Safety Information

• Storage Warning: Irritant/Moisture Sensitive
• RTECS: UR0393500
• TSCA Listed: 否

Product Information

• Purity: 97%