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

C11H4BrCl2F6N3O2S — CID 150758946

IUPAC3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
SMILESNc1c(S(=O)(=O)C(F)(F)F)c(Br)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H4BrCl2F6N3O2S/c12-8-7(26(24,25)11(18,19)20)9(21)23(22-8)6-4(13)1-3(2-5(6)14)10(15,16)17/h1-2H,21H2
InChIKeyJXKXXVLIEFFAJF-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.84
Rot. Bonds2

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

3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine (PubChem CID 150758946) has the molecular formula C11H4BrCl2F6N3O2S and a molecular weight of 507.04 g/mol. Its IUPAC name is 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
PubChem CID150758946
Molecular FormulaC11H4BrCl2F6N3O2S
Molecular Weight507.04 g/mol
Exact Mass504.85
IUPAC Name3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
SMILESNc1c(S(=O)(=O)C(F)(F)F)c(Br)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H4BrCl2F6N3O2S/c12-8-7(26(24,25)11(18,19)20)9(21)23(22-8)6-4(13)1-3(2-5(6)14)10(15,16)17/h1-2H,21H2
InChIKeyJXKXXVLIEFFAJF-UHFFFAOYSA-N
XLogP4.84
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyl)-1,2,4-triazol-3-amine
CID 18914399
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 16727054
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide
CID 57075592
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 22618401
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
CID 22461200
N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine?
The IUPAC name of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine (CID 150758946) is 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine.
What is the SMILES notation for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine?
The canonical SMILES for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine is Nc1c(S(=O)(=O)C(F)(F)F)c(Br)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine?
The InChIKey is JXKXXVLIEFFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrCl2F6N3O2S/c12-8-7(26(24,25)11(18,19)20)9(21)23(22-8)6-4(13)1-3(2-5(6)14)10(15,16)17/h1-2H,21H2.
What are the key properties of 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine?
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine has a molecular weight of 507.04 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine is sourced from PubChem (CID 150758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).