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

• ChemBase ID: 11090
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: N1(C(=O)CC(=N1)C)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)N1N=C(CC1=O)C.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9;/h2-4,6H,5,11H2,1H3;1H
• InChIKey: SPLSMCHCBCQKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292151-88-3
• MDL Number: MFCD00453408
• PubChem SID: 160974397
• PubChem CID: 2833641

CALCULATED PROPERTIES

• Acid pKa: 13.444437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.693479
• LogD (pH = 7.4): 0.69771993
• Log P: 0.69777465
• Molar Refractivity: 54.1929 cm^3
• Polarizability: 20.0239 Å^3
• Polar Surface Area: 58.69 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): C10H12ClN3O

DETAILS

Sigma Aldrich - CBR00941

Other Notes
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Legal Information
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