Chemical ID: 4781553

CSc1c(c(n(n1)c2c(cc(cc2Cl)C(F)(F)F)Cl)N)C#N
Chemical ID:
4781553
Name [?]:
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-pyrazole-4-carbonitrile
SMILES [?]:
CSc1c(c(n(n1)c2c(cc(cc2Cl)C(F)(F)F)Cl)N)C#N
InChi [?]:
InChI=1/C12H7Cl2F3N4S/c1-22-11-6(4-18)10(19)21(20-11)9-7(13)2-5(3-8(9)14)12(15,16)17/h2-3H,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,12,21,11,4,9,13,8,5,3,15,19,14,16,17,18,22,20,7,6,2/E:(2,3)(7,8)(13,14)(15,16,17)/rA:22nCSCCCNNCCCCCCClCFFFClNCN/rB:s1;s2;s3;d4;s5;d3s6;s6;s8;d9;s10;d11;d8s12;s13;s11;s15;s15;s15;s9;s5;s4;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H7Cl2F3N4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.81193
Area:500.559
Solvation:-2.70204
Coulombic:-44.5013
Bond Count [?]
All:23
Single:17
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:367.178
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.74
LogP (Chemaxon):4.25

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue