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 — IUPAC name, SMILES, InChIKey & properties

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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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;21-11(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;24-8,11H,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 Å²
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'}

Analyze 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 with MolForge

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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?

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).