4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrate

• ChemBase ID: 145145
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: Cc1c(c(=O)n(n1C)c1ccccc1)Cc1c(n(n(c1=O)c1ccccc1)C)C.O
• Canonical SMILES: Cc1c(Cc2c(C)n(n(c2=O)c2ccccc2)C)c(=O)n(n1C)c1ccccc1.O
• InChI: InChI=1S/C23H24N4O2.H2O/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19;/h5-14H,15H2,1-4H3;1H2
• InChIKey: OSBQFBKEVMIGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one hydrate
• IUPAC Traditional name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one hydrate
• Synonyms: Diantipyrylmethane; Trichachnine monohydrate; 4,4′-Methylenediantipyrine; 二(1-苯基-2,3-二甲基-5-吡唑酮)甲烷 一水合物; 二安替比林甲烷; 4,4′-亚甲基二安替比林

Database IDs

• CAS Number: 1251-85-0
• EC Number: 215-009-7
• MDL Number: MFCD00149122
• Beilstein Number: 59702
• PubChem SID: 162239355; 24893710
• PubChem CID: 16219227

CALCULATED PROPERTIES

• Acid pKa: 13.914492
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3207467
• LogD (pH = 7.4): 2.32075
• Log P: 2.32075
• Molar Refractivity: 115.1446 cm^3
• Polarizability: 42.89752 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C; 156 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (NT); 97%
• Grade: purum p.a.
• Impurities: ~4% water
• Quality: for spectrophotometric det. of Fe(III), Mo, Nb, Ti, U(VI)
• Empirical Formula (Hill Notation): C23H24N4O2 ·H2O

DETAILS

Sigma Aldrich - D27608

Packaging
25 g in glass bottle

Sigma Aldrich - 66772

Other Notes
Analytical reagent for the determination of titanium1,2; Review3