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Chemical ID: 7195758
Chemical ID:
7195758
Name [?]:
1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1cn(nc1C(=O)[O-])Cn2cc(cn2)Br
InChi [?]:
InChI=1/C8H7BrN4O2/c9-6-3-10-13(4-6)5-12-2-1-7(11-12)8(14)15/h1-4H,5H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,13,11,9,12,5,6,15,14,4,3,10,7,8/E:(14,15)/rA:15nCCNNCCOO-CNCCCNBr/rB:d1;s2;s3;s1d4;s5;d6;s6;s3;s9;s10;d11;s12;s10d13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6BrN4O2- |
All Atoms: | 21 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.5114 |
Area: | 395.058 |
Solvation: | -45.3879 |
Coulombic: | -8.84119 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.063 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.89 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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