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

C12H6Cl2F6N4OS — CID 86613234

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C12H6Cl2F6N4OS/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(26-12(18,19)20)6(23-24)10(22)25/h1-2H,21H2,(H2,22,25)
InChIKeyQXHCEOVBKDEMKO-UHFFFAOYSA-N
MW439.17 g/mol
LogP4.49
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide (PubChem CID 86613234) has the molecular formula C12H6Cl2F6N4OS and a molecular weight of 439.17 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
PubChem CID86613234
Molecular FormulaC12H6Cl2F6N4OS
Molecular Weight439.17 g/mol
Exact Mass437.95
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C12H6Cl2F6N4OS/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(26-12(18,19)20)6(23-24)10(22)25/h1-2H,21H2,(H2,22,25)
InChIKeyQXHCEOVBKDEMKO-UHFFFAOYSA-N
XLogP4.49
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.49
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-carboxamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide (CID 86613234) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide is NC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
The InChIKey is QXHCEOVBKDEMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F6N4OS/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(26-12(18,19)20)6(23-24)10(22)25/h1-2H,21H2,(H2,22,25).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide has a molecular weight of 439.17 g/mol, XLogP of 4.49, 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-carboxamide is sourced from PubChem (CID 86613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).