Chemical ID: 5986897

CCCCCCNC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)OC
Chemical ID:
5986897
Name [?]:
N-hexyl-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CCCCCCNC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)OC
InChi [?]:
InChI=1/C23H26N4O4/c1-3-4-5-6-15-24-23(28)22-16-21(17-7-13-20(31-2)14-8-17)25-26(22)18-9-11-19(12-10-18)27(29)30/h7-14,16H,3-6,15H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,31,2,3,4,5,25,29,16,20,17,19,26,28,6,11,24,15,18,27,12,10,8,7,13,14,21,9,22,23,30/E:(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:27.5/rA:31nCCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s12;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N4O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:8.52093
Area:700.414
Solvation:-8.98942
Coulombic:-47.9038
Bond Count [?]
All:33
Single:23
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:422.477
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.61
LogP (Chemaxon):4.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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