Chemical ID: 5898401

Cc1ccc(c(c1)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)c5ccccc5C)C
Chemical ID:
5898401
Name [?]:
[2-(2,5-dimethylphenyl)-5-(2-furyl)pyrazol-3-yl]-[4-(o-tolyl)piperazin-1-yl]-methanone
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)c5ccccc5C)C
InChi [?]:
InChI=1/C27H28N4O2/c1-19-10-11-21(3)24(17-19)31-25(18-22(28-31)26-9-6-16-33-26)27(32)30-14-12-29(13-15-30)23-8-5-4-7-20(23)2/h4-11,16-18H,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,29,28,15,30,27,14,3,4,22,24,21,25,16,7,10,2,31,5,11,26,6,9,13,18,12,23,20,8,19,17/E:(12,13)(14,15)/rA:33nCCCCCCCNCCCNCCCCOCONCCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;d13;s14;d15;s13s16;s9;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28N4O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.1508
Area:675.214
Solvation:-3.72958
Coulombic:-38.2493
Bond Count [?]
All:37
Single:26
Double:11
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:440.537
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.98
LogP (Chemaxon):5.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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