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Chemical ID: 5986791
Chemical ID:
5986791
Name [?]:
N,N-diethyl-5-(2-fluorophenyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3F
InChi [?]:
InChI=1/C20H19FN4O3/c1-3-23(4-2)20(26)19-13-18(16-10-5-6-11-17(16)21)22-24(19)14-8-7-9-15(12-14)25(27)28/h5-13H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,24,25,15,14,16,23,26,18,9,13,17,22,27,10,8,6,28,11,3,12,19,7,20,21/E:(1,2)(3,4)(27,28)/CRV:25.5/rA:28nCCNCCCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s10;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.41297 |
Area: | 574.434 |
Solvation: | -8.94787 |
Coulombic: | -38.581 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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