N-(4-Chlorophenyl)-N′-[2,3-dihydro-1-methyl-5-(1-methylethyl)-3-oxo-2-phenyl-...
C20H21ClN4O2
903895-98-7 Copyright (C) 2025 ACS
 27 29  0  0  0  0  0  0  0  0999 V2000
    5.7854    6.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    6.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    6.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    4.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    9.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    8.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    5.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7865    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <cas.rn>
903895-98-7

> <ca.index.name>
Urea, N-(4-chlorophenyl)-N′-[2,3-dihydro-1-methyl-5-(1-methylethyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-

> <molecular.formula>
C20H21ClN4O2

> <smiles.canonical>
O=C(NC1=CC=C(Cl)C=C1)NC=2C(=O)N(C=3C=CC=CC3)N(C2C(C)C)C

> <molecular.weight>
384.86

> <density.predicted>
1.333±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.210±0.20    Most Acidic Temp: 25 °C

$$$$
