1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide

C13H7Cl2F6N3O2S — CID 14800159

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
SMILESCOc1c(SC(F)(F)F)c(C(N)=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F6N3O2S/c1-26-11-9(27-13(19,20)21)7(10(22)25)23-24(11)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3H,1H3,(H2,22,25)
InChIKeyKPCKJOOIUJBPGW-UHFFFAOYSA-N
MW454.18 g/mol
LogP4.92
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide (PubChem CID 14800159) has the molecular formula C13H7Cl2F6N3O2S and a molecular weight of 454.18 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
PubChem CID14800159
Molecular FormulaC13H7Cl2F6N3O2S
Molecular Weight454.18 g/mol
Exact Mass452.95
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
SMILESCOc1c(SC(F)(F)F)c(C(N)=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F6N3O2S/c1-26-11-9(27-13(19,20)21)7(10(22)25)23-24(11)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3H,1H3,(H2,22,25)
InChIKeyKPCKJOOIUJBPGW-UHFFFAOYSA-N
XLogP4.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide (CID 14800159) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide is COc1c(SC(F)(F)F)c(C(N)=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
The InChIKey is KPCKJOOIUJBPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F6N3O2S/c1-26-11-9(27-13(19,20)21)7(10(22)25)23-24(11)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3H,1H3,(H2,22,25).
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide has a molecular weight of 454.18 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide is sourced from PubChem (CID 14800159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).