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

C12H5Cl2F6N3O2S — CID 22618497

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid
SMILESNc1c(SC(F)(F)F)c(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F6N3O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(26-12(18,19)20)6(22-23)10(24)25/h1-2H,21H2,(H,24,25)
InChIKeyQZHUJRQSPKJJBG-UHFFFAOYSA-N
MW440.15 g/mol
LogP5.09
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid (PubChem CID 22618497) has the molecular formula C12H5Cl2F6N3O2S and a molecular weight of 440.15 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid
PubChem CID22618497
Molecular FormulaC12H5Cl2F6N3O2S
Molecular Weight440.15 g/mol
Exact Mass438.94
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid
SMILESNc1c(SC(F)(F)F)c(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F6N3O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(26-12(18,19)20)6(22-23)10(24)25/h1-2H,21H2,(H,24,25)
InChIKeyQZHUJRQSPKJJBG-UHFFFAOYSA-N
XLogP5.09
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.15
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid (CID 22618497) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid is Nc1c(SC(F)(F)F)c(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid?
The InChIKey is QZHUJRQSPKJJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F6N3O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(26-12(18,19)20)6(22-23)10(24)25/h1-2H,21H2,(H,24,25).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid has a molecular weight of 440.15 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 22618497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).