methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate

C13H6Cl2F6N2O3S — CID 14800157

IUPACmethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(F)F
InChIInChI=1S/C13H6Cl2F6N2O3S/c1-26-11(25)7-9(27-13(19,20)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3,22H,1H3
InChIKeyZVAAFNGLYWIFHM-UHFFFAOYSA-N
MW455.16 g/mol
LogP4.89
Rot. Bonds3

About methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate

methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate (PubChem CID 14800157) has the molecular formula C13H6Cl2F6N2O3S and a molecular weight of 455.16 g/mol. Its IUPAC name is methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate
PubChem CID14800157
Molecular FormulaC13H6Cl2F6N2O3S
Molecular Weight455.16 g/mol
Exact Mass453.94
IUPAC Namemethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(F)F
InChIInChI=1S/C13H6Cl2F6N2O3S/c1-26-11(25)7-9(27-13(19,20)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3,22H,1H3
InChIKeyZVAAFNGLYWIFHM-UHFFFAOYSA-N
XLogP4.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.16
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate (CID 14800157) is methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1SC(F)(F)F.
What is the InChIKey of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ZVAAFNGLYWIFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N2O3S/c1-26-11(25)7-9(27-13(19,20)21)10(24)23(22-7)8-5(14)2-4(3-6(8)15)12(16,17)18/h2-3,22H,1H3.
What are the key properties of methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate?
methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate has a molecular weight of 455.16 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 14800157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).