Chemical ID: 7189654

Cc1c(c(n(n1)CC(C)C(=O)[O-])C)Br
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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