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Chemical ID: 4781553
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
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Experimental Annotations
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Descriptor Annotations
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