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Chemical ID: 7153472
Chemical ID:
7153472
Name [?]:
N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-nitropyrazol-1-yl)-propanamide
SMILES [?]:
c1c(cn(n1)CCC(=O)NCCCn2cc(cn2)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15BrN6O3/c13-10-6-15-17(8-10)4-1-3-14-12(20)2-5-18-9-11(7-16-18)19(21)22/h6-9H,1-5H2,(H,14,20)
InChi Info:
AuxInfo=1/1/N:12,7,11,13,6,17,1,15,3,16,2,8,19,10,18,5,14,4,20,9,21,22/E:(21,22)/CRV:19.5/rA:22nCCCNNCCCONCCCNCCCNBrN+OO-/rB:s1;d2;s3;d1s4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s14;d15;s16;s14d17;s16;s2;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15BrN6O3 |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.13509 |
Area: | 561.472 |
Solvation: | -8.90172 |
Coulombic: | -39.4979 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.19 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | 0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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