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

C15H14Cl2F3N3O6S3 — CID 22461200

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
SMILESCC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)(=O)=O)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C15H14Cl2F3N3O6S3/c1-14(31(26,27)3-4-32(14,28)29)12-11(30(2,24)25)13(21)23(22-12)10-8(16)5-7(6-9(10)17)15(18,19)20/h5-6H,3-4,21H2,1-2H3
InChIKeyKBCHQHCWKBFRIL-UHFFFAOYSA-N
MW556.39 g/mol
LogP2.20
Rot. Bonds3

About 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

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 (PubChem CID 22461200) has the molecular formula C15H14Cl2F3N3O6S3 and a molecular weight of 556.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
PubChem CID22461200
Molecular FormulaC15H14Cl2F3N3O6S3
Molecular Weight556.39 g/mol
Exact Mass554.94
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pyrazol-5-amine
SMILESCC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)(=O)=O)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C15H14Cl2F3N3O6S3/c1-14(31(26,27)3-4-32(14,28)29)12-11(30(2,24)25)13(21)23(22-12)10-8(16)5-7(6-9(10)17)15(18,19)20/h5-6H,3-4,21H2,1-2H3
InChIKeyKBCHQHCWKBFRIL-UHFFFAOYSA-N
XLogP2.20
TPSA146.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2S(C)(=O)=O)S(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is KBCHQHCWKBFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O6S3/c1-14(31(26,27)3-4-32(14,28)29)12-11(30(2,24)25)13(21)23(22-12)10-8(16)5-7(6-9(10)17)15(18,19)20/h5-6H,3-4,21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 556.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22461200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).