3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine

C11H7BrCl2F3N3OS — CID 22618371

IUPAC3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
SMILESCS(=O)c1c(Br)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C11H7BrCl2F3N3OS/c1-22(21)8-9(12)19-20(10(8)18)7-5(13)2-4(3-6(7)14)11(15,16)17/h2-3H,18H2,1H3
InChIKeyXWGIRYZTOALWGI-UHFFFAOYSA-N
MW437.07 g/mol
LogP4.28
Rot. Bonds2

About 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine

3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine (PubChem CID 22618371) has the molecular formula C11H7BrCl2F3N3OS and a molecular weight of 437.07 g/mol. Its IUPAC name is 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
PubChem CID22618371
Molecular FormulaC11H7BrCl2F3N3OS
Molecular Weight437.07 g/mol
Exact Mass434.88
IUPAC Name3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
SMILESCS(=O)c1c(Br)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C11H7BrCl2F3N3OS/c1-22(21)8-9(12)19-20(10(8)18)7-5(13)2-4(3-6(7)14)11(15,16)17/h2-3H,18H2,1H3
InChIKeyXWGIRYZTOALWGI-UHFFFAOYSA-N
XLogP4.28
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.07
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine?
The IUPAC name of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine (CID 22618371) is 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine.
What is the SMILES notation for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine?
The canonical SMILES for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine is CS(=O)c1c(Br)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine?
The InChIKey is XWGIRYZTOALWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2F3N3OS/c1-22(21)8-9(12)19-20(10(8)18)7-5(13)2-4(3-6(7)14)11(15,16)17/h2-3H,18H2,1H3.
What are the key properties of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine?
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine has a molecular weight of 437.07 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine is sourced from PubChem (CID 22618371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).