Chemical ID: 5882430

CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)Cl
Chemical ID:
5882430
Name [?]:
3-chloro-N-ethyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C25H29ClN4O2/c1-6-29(24(32)18-8-7-9-19(26)14-18)16-23(31)27-22-15-21(25(3,4)5)28-30(22)20-12-10-17(2)11-13-20/h7-15H,6,16H2,1-5H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,19,21,22,23,2,28,27,29,15,17,14,18,31,9,4,16,26,30,13,10,8,5,24,20,32,7,11,3,12,6,25/E:(3,4,5)(10,11)(12,13)/rA:32nCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29ClN4O2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.7117
Area:700.943
Solvation:-3.8119
Coulombic:-44.8019
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:452.976
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.31
LogP (Chemaxon):5.52

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Descriptor Annotations

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