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Chemical ID: 7189654
Chemical ID:
7189654
Name [?]:
3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-2-methyl-propanoate
SMILES [?]:
Cc1c(c(n(n1)CC(C)C(=O)[O-])C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:9,1,13,7,8,2,4,3,10,14,6,5,11,12/E:(13,14)/rA:14cCCCCNNCCCCOO-CBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12BrN2O2- |
All Atoms: | 26 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.7073 |
Area: | 385.146 |
Solvation: | -43.336 |
Coulombic: | -2.61179 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.108 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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