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Chemical ID: 5898524
Chemical ID:
5898524
Name [?]:
N-(1,2-dimethylpropyl)-5-(2-furyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CC(C)C(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccco3
InChi [?]:
InChI=1/C19H20N4O4/c1-12(2)13(3)20-19(24)17-11-16(18-5-4-10-27-18)21-22(17)14-6-8-15(9-7-14)23(25)26/h4-13H,1-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,5,25,24,15,19,16,18,26,10,2,4,14,17,11,9,23,7,6,12,13,20,8,21,22,27/E:(1,2)(6,7)(8,9)(25,26)/CRV:23.5/rA:27cCCCCCNCOCCCNNCCCCCCN+OO-CCCCO/rB:s1;s2;s2;s4;s4;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s11;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.9599 |
Area: | 594.127 |
Solvation: | -7.89328 |
Coulombic: | -47.5843 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 368.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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