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Chemical ID: 4762213
Chemical ID:
4762213
Name [?]:
4-bromo-3,5-dimethyl-1-[(4-tert-butylthiazol-2-yl)methyl]pyrazole
SMILES [?]:
Cc1c(c(n(n1)Cc2nc(cs2)C(C)(C)C)C)Br
InChi [?]:
InChI=1/C13H18BrN3S/c1-8-12(14)9(2)17(16-8)6-11-15-10(7-18-11)13(3,4)5/h7H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,14,15,16,7,11,2,4,10,8,3,13,18,9,6,5,12/E:(3,4,5)/rA:18nCCCCNNCCNCCSCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;s8s11;s10;s13;s13;s13;s4;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrN3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75628 |
Area: | 470.261 |
Solvation: | -2.00025 |
Coulombic: | -9.96269 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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