5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile

C13H9Cl2F3N4O2S — CID 22618433

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile
SMILESCCS(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H9Cl2F3N4O2S/c1-2-25(23,24)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKeySGTQRPFDKIRFIQ-UHFFFAOYSA-N
MW413.21 g/mol
LogP3.45
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile (PubChem CID 22618433) has the molecular formula C13H9Cl2F3N4O2S and a molecular weight of 413.21 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile
PubChem CID22618433
Molecular FormulaC13H9Cl2F3N4O2S
Molecular Weight413.21 g/mol
Exact Mass411.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile
SMILESCCS(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H9Cl2F3N4O2S/c1-2-25(23,24)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKeySGTQRPFDKIRFIQ-UHFFFAOYSA-N
XLogP3.45
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile (CID 22618433) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile is CCS(=O)(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile?
The InChIKey is SGTQRPFDKIRFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N4O2S/c1-2-25(23,24)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile has a molecular weight of 413.21 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile is sourced from PubChem (CID 22618433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).