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Chemical ID: 7158961
Chemical ID:
7158961
Name [?]:
2-(4-bromo-5-methyl-pyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILES [?]:
Cc1c(cnn1CC(=O)NCCn2cc(cn2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C11H13BrN6O3/c1-8-10(12)5-15-17(8)7-11(19)13-2-3-16-6-9(4-14-16)18(20)21/h4-6H,2-3,7H2,1H3,(H,13,19)
InChi Info:
AuxInfo=1/1/N:1,11,12,16,4,14,7,2,15,3,8,21,10,17,5,13,6,18,9,19,20/E:(20,21)/CRV:18.5/rA:21nCCCCNNCCONCCNCCCNN+OO-Br/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13BrN6O3 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.47394 |
Area: | 521.635 |
Solvation: | -9.56694 |
Coulombic: | -39.7557 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.164 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.2 |
LogP (Chemaxon): | 0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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