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

• ChemBase ID: 38164
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1cc(ccc1N)C1=NNC(=O)C1
• Canonical SMILES: O=C1NN=C(C1)c1ccc(cc1)N
• InChI: InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
• InChIKey: GTLROTJOCPBZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103755-57-3
• MDL Number: MFCD08059837; MFCD11099534
• PubChem SID: 161001471
• PubChem CID: 25220855

CALCULATED PROPERTIES

• Acid pKa: 11.71436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18750273
• LogD (pH = 7.4): 0.23158413
• Log P: 0.24075368
• Molar Refractivity: 49.7846 cm^3
• Polarizability: 18.192886 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9N3O

DETAILS

Sigma Aldrich - CBR00471

Other Notes
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Legal Information
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