Chemical ID: 6207513

CCOC(=O)C1=NN(C(=O)C1=Cc2c[nH]c3c2cccc3)c4ccccc4
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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Descriptor Annotations

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