Chemical ID: 4105518

Cc1cc(ccc1N2CCCC2)C=C3C(=NN(C3=O)c4ccccc4)C
Chemical ID:
4105518
Name [?]:
5-methyl-4-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methylene]-2-phenyl-pyrazol-3-one
SMILES [?]:
Cc1cc(ccc1N2CCCC2)C=C3C(=NN(C3=O)c4ccccc4)C
InChi [?]:
InChI=1/C22H23N3O/c1-16-14-18(10-11-21(16)24-12-6-7-13-24)15-20-17(2)23-25(22(20)26)19-8-4-3-5-9-19/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,23,22,24,10,11,21,25,5,6,9,12,3,13,2,15,4,20,14,7,18,16,8,17,19/E:(4,5)(6,7)(8,9)(12,13)/rA:26nCCCCCCCNCCCCCCCNNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s8s11;s4;w13;s14;d15;s16;s14s17;d18;s17;s20;d21;s22;d23;d20s24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N3O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.6382
Area:554.521
Solvation:-2.22481
Coulombic:-24.3557
Bond Count [?]
All:29
Single:20
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:345.438
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.71
LogP (Chemaxon):5.15

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Descriptor Annotations

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