Chemical ID: 5060643

Cc1ccc(cc1)N2C(=O)C(=Cc3c[nH]c4c3cccc4)C(=N2)C
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

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Descriptor Annotations

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