4-(3-{2-[4-(diethylamino)phenyl]ethenyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-diethylaniline

• ChemBase ID: 146050
• Molecular Formular: C31H38N4
• Molecular Mass: 466.66022
• Monoisotopic Mass: 466.30964724
• SMILES: CCN(CC)c1ccc(cc1)/C=C/C1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1)CC
• InChI: InChI=1S/C31H38N4/c1-5-33(6-2)28-20-15-25(16-21-28)14-19-27-24-31(35(32-27)30-12-10-9-11-13-30)26-17-22-29(23-18-26)34(7-3)8-4/h9-23,31H,5-8,24H2,1-4H3
• InChIKey: BZKRKPGZABEOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[4-(diethylamino)phenyl]ethenyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-diethylaniline
• IUPAC Traditional name: 4-(5-{2-[4-(diethylamino)phenyl]ethenyl}-2-phenyl-3,4-dihydropyrazol-3-yl)-N,N-diethylaniline
• Synonyms: 4-[2-[5-[4-(Diethylamino)phenyl]-4,5-dihydro-1-phenyl-1H-pyrazol-3-yl]ethenyl]-N,N-diethylaniline; 4-[2-[5-[4-(二乙氨基)苯基]-4,5-二氢-1-苯基-1H-吡唑-3-基]乙烯基]-N,N-二乙苯胺

Database IDs

• CAS Number: 57609-72-0
• EC Number: 260-848-4
• MDL Number: MFCD00142686
• PubChem SID: 162240249; 24869977
• PubChem CID: 6286388

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5276175
• LogD (pH = 7.4): 6.1497293
• Log P: 7.993394
• Molar Refractivity: 162.4287 cm^3
• Polarizability: 56.792774 Å^3
• Polar Surface Area: 22.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-131 °C(lit.)
• Absorption Wavelength: λmax 381 nm

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C31H38N4

DETAILS

Sigma Aldrich - 462462

Packaging
1 g in glass bottle