4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrochloride

• ChemBase ID: 110530
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: Cl.Cn1n(c(=O)c(N)c1C)c1ccccc1
• Canonical SMILES: Nc1c(C)n(n(c1=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H
• InChIKey: UZSCVCWALGRUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrochloride
• IUPAC Traditional name: aminoantipyrine hydrochloride
• Synonyms: 4-AMINOANTIPYRINE HYDROCHLORIDE; 4-Amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one hydrochloride

Database IDs

• CAS Number: 22198-72-7
• EC Number: 244-832-4
• MDL Number: MFCD00042012
• PubChem SID: 162095883
• PubChem CID: 72639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33496395
• LogD (pH = 7.4): 0.33496654
• Log P: 0.33496657
• Molar Refractivity: 60.0417 cm^3
• Polarizability: 22.0289 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05215417

MP Biomedicals Rare Chemical collection