3-(3-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 307096
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N1=C(CC(=O)N1)c1cc(N)ccc1
• Canonical SMILES: O=C1NN=C(C1)c1cccc(c1)N
• InChI: InChI=1S/C9H9N3O/c10-7-3-1-2-6(4-7)8-5-9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
• InChIKey: LSOYNQAPMFBFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-(3-aminophenyl)-2,4-dihydropyrazol-3-one
• Synonyms: 5-(3-aminophenyl)-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 915924-24-2
• MDL Number: MFCD08059838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.061390556
• LogD (pH = 7.4): 0.2352397
• Log P: 0.24075368
• Molar Refractivity: 49.7846 cm^3
• Polarizability: 18.19379 Å^3
• Polar Surface Area: 67.48 Å^2