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

C12H9Cl2F3N4O3S — CID 22618398

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
SMILESCS(=O)(=O)c1c(C(N)=O)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H9Cl2F3N4O3S/c1-25(23,24)9-7(11(19)22)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,22)
InChIKeyXNHPGXXJIUYXFG-UHFFFAOYSA-N
MW417.20 g/mol
LogP2.28
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide (PubChem CID 22618398) has the molecular formula C12H9Cl2F3N4O3S and a molecular weight of 417.20 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
PubChem CID22618398
Molecular FormulaC12H9Cl2F3N4O3S
Molecular Weight417.20 g/mol
Exact Mass415.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
SMILESCS(=O)(=O)c1c(C(N)=O)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H9Cl2F3N4O3S/c1-25(23,24)9-7(11(19)22)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,22)
InChIKeyXNHPGXXJIUYXFG-UHFFFAOYSA-N
XLogP2.28
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-methylsulfonylpyrazole-3-carboxamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide (CID 22618398) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide is CS(=O)(=O)c1c(C(N)=O)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-methylsulfonylpyrazole-3-carboxamide?
The InChIKey is XNHPGXXJIUYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N4O3S/c1-25(23,24)9-7(11(19)22)20-21(10(9)18)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H2,19,22).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide has a molecular weight of 417.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 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-methylsulfonylpyrazole-3-carboxamide is sourced from PubChem (CID 22618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).