Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide

C₈₇H₉₄Cl₆F₃N₂₉O₈S₅ — CID 158104721

About Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide

Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide (PubChem CID 158104721) has the molecular formula C₈₇H₉₄Cl₆F₃N₂₉O₈S₅ and a molecular weight of 2103.95 g/mol. Its IUPAC name is bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide.

Molecular Properties

• Compound Name: Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide
• PubChem CID: 158104721
• Molecular Formula: C₈₇H₉₄Cl₆F₃N₂₉O₈S₅
• Molecular Weight: 2103.95 g/mol
• Exact Mass: 2099.45
• IUPAC Name: bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide
• SMILES: CC(C/S(C)=N/C#N)C(=O)N(C)c1cn(-c2cccnc2)nc1Cl.CC(C/S(C)=N/C#N)C(=O)N(C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCS)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)Cc1ccccc1SC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.CN(C(=O)CCNS(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C19H16ClF3N4OS.2C15H17ClN6OS.C13H16ClN5O3S.C13H15ClN4OS.C12H13ClN4O/c1-2-26(15-12-27(25-18(15)20)14-7-5-9-24-11-14)17(28)10-13-6-3-4-8-16(13)29-19(21,22)23;2*1-11(9-24(3)19-10-17)15(23)21(2)13-8-22(20-14(13)16)12-5-4-6-18-7-12;1-18(12(20)5-7-16-23(2,21)22)11-9-19(17-13(11)14)10-4-3-6-15-8-10;1-2-17(12(19)5-7-20)11-9-18(16-13(11)14)10-4-3-6-15-8-10;1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10/h3-9,11-12H,2,10H2,1H3;2*4-8,11H,9H2,1-3H3;3-4,6,8-9,16H,5,7H2,1-2H3;3-4,6,8-9,20H,2,5,7H2,1H3;4-8H,3H2,1-2H3
• InChIKey: FPRSONIJQVAFNN-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 424.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.95
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide?

The IUPAC name of Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide (CID 158104721) is bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide.

What is the SMILES notation for Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide?

The canonical SMILES for Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide is CC(C/S(C)=N/C#N)C(=O)N(C)c1cn(-c2cccnc2)nc1Cl.CC(C/S(C)=N/C#N)C(=O)N(C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCS)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)Cc1ccccc1SC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.CN(C(=O)CCNS(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide?

The InChIKey is FPRSONIJQVAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS.2C15H17ClN6OS.C13H16ClN5O3S.C13H15ClN4OS.C12H13ClN4O/c1-2-26(15-12-27(25-18(15)20)14-7-5-9-24-11-14)17(28)10-13-6-3-4-8-16(13)29-19(21,22)23;2*1-11(9-24(3)19-10-17)15(23)21(2)13-8-22(20-14(13)16)12-5-4-6-18-7-12;1-18(12(20)5-7-16-23(2,21)22)11-9-19(17-13(11)14)10-4-3-6-15-8-10;1-2-17(12(19)5-7-20)11-9-18(16-13(11)14)10-4-3-6-15-8-10;1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10/h3-9,11-12H,2,10H2,1H3;2*4-8,11H,9H2,1-3H3;3-4,6,8-9,16H,5,7H2,1-2H3;3-4,6,8-9,20H,2,5,7H2,1H3;4-8H,3H2,1-2H3.

What are the key properties of Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide?

Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide has a molecular weight of 2103.95 g/mol, XLogP of 15.70, 30 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(N-cyano-S-methylsulfinimidoyl)-N,2-dimethylpropanamide);N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-sulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-[2-(trifluoromethylsulfanyl)phenyl]acetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(methanesulfonamido)-N-methylpropanamide is sourced from PubChem (CID 158104721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158104721 — identifiers, structure, computed properties (public domain)

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