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Chemical ID: 7198179
Chemical ID:
7198179
Name [?]:
ethyl 4-bromo-2,5-dimethyl-pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(nn1C)C)Br
InChi [?]:
InChI=1/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,11,2,8,7,6,4,13,9,10,5,3/rA:13nCCOCOCCCNNCCBr/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s8;s7;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11BrN2O2 |
All Atoms: | 24 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36547 |
Area: | 364.173 |
Solvation: | -1.73885 |
Coulombic: | -24.476 |
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): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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