Chemical ID: 7160322

CCn1c(c(cn1)NC(=O)c2c(c(nn2C)C(F)(F)F)Br)C(=O)N
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

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