4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid

C13H3Cl2F6N3O2S — CID 139734998

IUPAC4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid
SMILESN#Cc1c(SC(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H3Cl2F6N3O2S/c14-6-1-4(12(16,17)18)2-7(15)9(6)24-8(11(25)26)5(3-22)10(23-24)27-13(19,20)21/h1-2H,(H,25,26)
InChIKeySJAKYFKATKQPCD-UHFFFAOYSA-N
MW450.15 g/mol
LogP5.38
Rot. Bonds3

About 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid

4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid (PubChem CID 139734998) has the molecular formula C13H3Cl2F6N3O2S and a molecular weight of 450.15 g/mol. Its IUPAC name is 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid
PubChem CID139734998
Molecular FormulaC13H3Cl2F6N3O2S
Molecular Weight450.15 g/mol
Exact Mass448.92
IUPAC Name4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid
SMILESN#Cc1c(SC(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H3Cl2F6N3O2S/c14-6-1-4(12(16,17)18)2-7(15)9(6)24-8(11(25)26)5(3-22)10(23-24)27-13(19,20)21/h1-2H,(H,25,26)
InChIKeySJAKYFKATKQPCD-UHFFFAOYSA-N
XLogP5.38
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800
5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22082002
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
CID 19424151
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
CID 54515896
2-methoxyethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-methylcarbamate
CID 11584649
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
CID 87540269
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid (CID 139734998) is 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid is N#Cc1c(SC(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid?
The InChIKey is SJAKYFKATKQPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Cl2F6N3O2S/c14-6-1-4(12(16,17)18)2-7(15)9(6)24-8(11(25)26)5(3-22)10(23-24)27-13(19,20)21/h1-2H,(H,25,26).
What are the key properties of 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid?
4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid has a molecular weight of 450.15 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethylsulfanyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 139734998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).