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Chemical ID: 4408726
Chemical ID:
4408726
Name [?]:
isopropyl 4-[3-methyl-4-[(5-methyl-2-thienyl)methylene]-5-oxo-pyrazol-1-yl]benzoate
SMILES [?]:
Cc1ccc(s1)C=C2C(=NN(C2=O)c3ccc(cc3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C20H20N2O3S/c1-12(2)25-20(24)15-6-8-16(9-7-15)22-19(23)18(14(4)21-22)11-17-10-5-13(3)26-17/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:24,25,1,26,3,16,18,15,19,4,7,23,2,9,17,14,5,8,12,20,10,11,13,21,22,6/E:(1,2)(6,7)(8,9)/rA:26nCCCCCSCCCNNCOCCCCCCCOOCCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;d9;s10;s8s11;d12;s11;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.433 |
Area: | 591.585 |
Solvation: | -2.35665 |
Coulombic: | -37.8002 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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