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Chemical ID: 7160322
Chemical ID:
7160322
Name [?]:
4-bromo-N-(5-carbamoyl-1-ethyl-pyrazol-4-yl)-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)NC(=O)c2c(c(nn2C)C(F)(F)F)Br)C(=O)N
InChi [?]:
InChI=1/C12H12BrF3N6O2/c1-3-22-7(10(17)23)5(4-18-22)19-11(24)8-6(13)9(12(14,15)16)20-21(8)2/h4H,3H2,1-2H3,(H2,17,23)(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,16,2,6,5,12,4,11,13,22,9,17,21,18,19,20,24,7,8,14,15,3,23,10/E:(14,15,16)/rA:24nCCNCCCNNCOCCCNNCCFFFBrCON/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;d11;s12;d13;s11s14;s15;s13;s17;s17;s17;s12;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12BrF3N6O2 |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08345 |
Area: | 524.263 |
Solvation: | -4.02314 |
Coulombic: | -74.9582 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.162 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.79 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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