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Chemical ID: 5898721
Chemical ID:
5898721
Name [?]:
[5-(2-furyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-(1-piperidyl)methanone
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])n2c(cc(n2)c3ccco3)C(=O)N4CCCCC4
InChi [?]:
InChI=1/C19H18N4O4/c24-19(21-9-2-1-3-10-21)17-13-16(18-8-5-11-27-18)20-22(17)14-6-4-7-15(12-14)23(25)26/h4-8,11-13H,1-3,9-10H2
InChi Info:
AuxInfo=1/0/N:25,24,26,1,17,2,6,16,23,27,18,4,12,3,5,13,11,15,20,14,22,10,7,21,8,9,19/E:(2,3)(9,10)(25,26)/CRV:23.5/rA:27nCCCCCCN+OO-NCCCNCCCCOCONCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;s10d13;s13;d15;s16;d17;s15s18;s11;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.36619 |
Area: | 563.498 |
Solvation: | -7.72125 |
Coulombic: | -42.6894 |
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: | 2.91 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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