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Chemical ID: 6207513
Chemical ID:
6207513
Name [?]:
ethyl 4-(1H-indol-3-ylmethylene)-5-oxo-1-phenyl-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)C1=NN(C(=O)C1=Cc2c[nH]c3c2cccc3)c4ccccc4
InChi [?]:
InChI=1/C21H17N3O3/c1-2-27-21(26)19-17(12-14-13-22-18-11-7-6-10-16(14)18)20(25)24(23-19)15-8-4-3-5-9-15/h3-13,22H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,19,20,23,27,18,21,12,14,13,22,17,11,16,6,9,4,15,7,8,10,5,3/E:(4,5)(8,9)/rA:27nCCOCOCNNCOCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s9;w11;s12;d13;s14;s15;s13s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0222 |
Area: | 547.669 |
Solvation: | -2.66949 |
Coulombic: | -49.5827 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.378 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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