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Chemical ID: 5986897
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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