3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C19H13BrCl2F3N5O3S — CID 139391701

About 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 139391701) has the molecular formula C19H13BrCl2F3N5O3S and a molecular weight of 599.22 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 139391701
• Molecular Formula: C19H13BrCl2F3N5O3S
• Molecular Weight: 599.22 g/mol
• Exact Mass: 596.93
• IUPAC Name: 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(S(C)(=O)=NC(=O)C(F)(F)F)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C19H13BrCl2F3N5O3S/c1-9-6-10(21)7-13(34(2,33)29-18(32)19(23,24)25)15(9)27-17(31)12-8-14(20)28-30(12)16-11(22)4-3-5-26-16/h3-8H,1-2H3,(H,27,31)
• InChIKey: ZGDHONHTMCFPTP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.22
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 139391701) is 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(S(C)(=O)=NC(=O)C(F)(F)F)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is ZGDHONHTMCFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2F3N5O3S/c1-9-6-10(21)7-13(34(2,33)29-18(32)19(23,24)25)15(9)27-17(31)12-8-14(20)28-30(12)16-11(22)4-3-5-26-16/h3-8H,1-2H3,(H,27,31).

What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 599.22 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 139391701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).