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Chemical ID: 5991496
Chemical ID:
5991496
Name [?]:
[5-(5-methyl-2-furyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-pyrrolidin-1-yl-methanone
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N4CCCC4
InChi [?]:
InChI=1/C19H18N4O4/c1-13-7-8-18(27-13)16-12-17(19(24)21-9-2-3-10-21)22(20-16)14-5-4-6-15(11-14)23(25)26/h4-8,11-12H,2-3,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,14,13,15,3,4,24,27,17,8,2,12,16,7,9,5,21,11,23,10,18,22,19,20,6/E:(2,3)(9,10)(25,26)/CRV:23.5/rA:27nCCCCCOCCCNNCCCCCCN+OO-CONCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50775 |
Area: | 573.98 |
Solvation: | -7.84175 |
Coulombic: | -42.1192 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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