
 SR-01000698447

 54 56  0  0  0  0  0  0  0  0999 V2000
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    5.8454    7.7501    0.3471 O   0  0  0  0  0
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    8.6272    6.3566    3.6700 N   0  0  0  0  0
    7.4316    5.7376    3.8248 N   0  0  0  0  0
    6.7068    6.1506    2.7754 C   0  0  0  0  0
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    9.6800    6.1044    4.6494 C   0  0  0  0  0
    9.6233    7.0585    5.8186 C   0  0  0  0  0
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   10.7039    7.9056    6.1040 C   0  0  0  0  0
   10.0795    7.9834    2.1285 Cl  0  0  0  0  0
    4.0264   17.2825    0.3603 H   0  0  0  0  0
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    5.1280   16.0516    1.0059 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SR-01000698447

>  <PubChem CID>
3324089

>  <Formula>
C23H24ClN3O3

>  <Molecular Weight>
425.913000

>  <IUPAC Name>
[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O3/c1-4-17-10-12-19(13-11-17)25-22(28)16(3)30-23(29)20-15(2)26-27(21(20)24)14-18-8-6-5-7-9-18/h5-13,16H,4,14H2,1-3H3,(H,25,28)

>  <InChI Key>
CMESBGDQHPKECY-UHFFFAOYSA-N

