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Chemical ID: 5060643
Chemical ID:
5060643
Name [?]:
4-(1H-indol-3-ylmethylene)-5-methyl-2-(p-tolyl)pyrazol-3-one
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3c[nH]c4c3cccc4)C(=N2)C
InChi [?]:
InChI=1/C20H17N3O/c1-13-7-9-16(10-8-13)23-20(24)18(14(2)22-23)11-15-12-21-19-6-4-3-5-17(15)19/h3-12,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,19,20,18,21,3,7,4,6,12,14,2,22,13,5,17,11,16,9,15,23,8,10/E:(7,8)(9,10)/rA:24nCCCCCCCNCOCCCCNCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;d13;s14;s15;s13s16;d17;s18;d19;d16s20;s11;s8d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.519 |
Area: | 514.878 |
Solvation: | -2.35296 |
Coulombic: | -28.5903 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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