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

• ChemBase ID: 144087
• Molecular Formular: C9H11Cl2N3O
• Molecular Mass: 248.10914
• Monoisotopic Mass: 247.02791735
• SMILES: c1cc(cc(c1)N)C1=NNC(=O)C1.Cl.Cl
• Canonical SMILES: O=C1NN=C(C1)c1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C9H9N3O.2ClH/c10-7-3-1-2-6(4-7)8-5-9(13)12-11-8;;/h1-4H,5,10H2,(H,12,13);2*1H
• InChIKey: CINXPBSEINXVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09870076
• PubChem SID: 162238304
• PubChem CID: 44827678

CALCULATED PROPERTIES

• Acid pKa: 11.701712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06139053
• 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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11Cl2N3O

DETAILS

Sigma Aldrich - CBR00635

Other Notes
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Legal Information
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