Chemical ID: 4784122

CCOC(=O)c1c(c(n(n1)C)C)Br
Chemical ID:
4784122
Name [?]:
ethyl 4-bromo-1,5-dimethyl-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(n(n1)C)C)Br
InChi [?]:
InChI=1/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,11,2,8,7,6,4,13,10,9,5,3/rA:13nCCOCOCCCNNCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s8;s7;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H11BrN2O2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:7.32648
Area:372.455
Solvation:-1.98489
Coulombic:-24.4769
Bond Count [?]
All:13
Single:10
Double:3
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:247.089
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.83
LogP (Chemaxon):1.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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