Chemical ID: 7963374

CCOC(=O)c1cc(nn1Cc2ccccc2)c3ccc(cc3)Oc4ccc(cc4)Br
Chemical ID:
7963374
Name [?]:
ethyl 2-benzyl-5-[4-(4-bromophenoxy)phenyl]-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(nn1Cc2ccccc2)c3ccc(cc3)Oc4ccc(cc4)Br
InChi [?]:
InChI=1/C25H21BrN2O3/c1-2-30-25(29)24-16-23(27-28(24)17-18-6-4-3-5-7-18)19-8-12-21(13-9-19)31-22-14-10-20(26)11-15-22/h3-16H,2,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,17,19,23,27,29,20,22,26,30,7,11,12,18,28,21,25,8,6,4,31,9,10,5,3,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCOCOCCCNNCCCCCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s11;s12;d13;s14;d15;d12s16;s8;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s27;d28;d25s29;s28;/rC:-.4355,1.8642,-.0193;-.4219,.3898,-.4278;-1.7112,-.2073,-.1283;-1.9321,-1.5081,-.405;-1.0522,-2.181,-.9052;-3.2377,-2.1128,-.1018;-3.6127,-3.4256,-.3198;-4.9423,-3.5115,.131;-5.2899,-2.3213,.5737;-4.3185,-1.4895,.457;-4.3653,-.0798,.8533;-3.926,.0533,2.2886;-4.857,-.0301,3.307;-4.454,.092,4.6237;-3.1198,.2971,4.9219;-2.1887,.3795,3.9036;-2.5911,.2531,2.5871;-5.7986,-4.7238,.1105;-5.2957,-5.9252,-.3851;-6.0932,-7.0502,-.4025;-7.3963,-6.9864,.0727;-7.9,-5.7906,.5666;-7.1048,-4.664,.5921;-8.18,-8.0961,.054;-7.9777,-8.7398,1.2336;-8.6083,-9.9507,1.4814;-8.4013,-10.6032,2.6812;-7.5664,-10.05,3.6356;-6.937,-8.8426,3.3908;-7.1359,-8.1899,2.1897;-7.2855,-10.9454,5.2773;

Chemical Details

Atom Count
Formula:C17H22BrNO2
All Atoms:52
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.207
Area:659.433
Solvation:-3.27884
Coulombic:-36.6795
Bond Count [?]
All:55
Single:43
Double:12
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:477.35
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.82
LogP (Chemaxon):6.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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