tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate

C93H108Cl6F6N28O16S2 — CID 157317860

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate (PubChem CID 157317860) has the molecular formula C93H108Cl6F6N28O16S2 and a molecular weight of 2264.91 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
• PubChem CID: 157317860
• Molecular Formula: C93H108Cl6F6N28O16S2
• Molecular Weight: 2264.91 g/mol
• Exact Mass: 2260.60
• IUPAC Name: tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CC1CO1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCN(C)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCNS(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCS(=O)(CCC(F)(F)F)=NC#N)c1cn(-c2cccnc2)nc1Cl.O=C1OC(CO)CN1c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C17H18ClF3N6O2S.C17H21ClF3N5O.C17H21ClN4O4.C16H19ClN4O3.C14H18ClN5O3S.C12H11ClN4O3/c1-2-26(14-11-27(25-16(14)18)13-4-3-7-23-10-13)15(28)5-8-30(29,24-12-22)9-6-17(19,20)21;1-3-25(15(27)6-9-24(2)10-7-17(19,20)21)14-12-26(23-16(14)18)13-5-4-8-22-11-13;1-12(23)25-9-8-21(16(24)26-17(2,3)4)14-11-22(20-15(14)18)13-6-5-7-19-10-13;1-16(2,3)24-15(22)20(8-12-10-23-12)13-9-21(19-14(13)17)11-5-4-6-18-7-11;1-3-19(13(21)6-8-17-24(2,22)23)12-10-20(18-14(12)15)11-5-4-7-16-9-11;13-11-10(16-5-9(7-18)20-12(16)19)6-17(15-11)8-2-1-3-14-4-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;4-5,8,11-12H,3,6-7,9-10H2,1-2H3;5-7,10-11H,8-9H2,1-4H3;4-7,9,12H,8,10H2,1-3H3;4-5,7,9-10,17H,3,6,8H2,1-2H3;1-4,6,9,18H,5,7H2
• InChIKey: BDUXNQXCEPEZEL-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 495.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.91
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate (CID 157317860) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate.

What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate is CC(=O)OCCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CC1CO1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCN(C)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCNS(C)(=O)=O)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCS(=O)(CCC(F)(F)F)=NC#N)c1cn(-c2cccnc2)nc1Cl.O=C1OC(CO)CN1c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

The InChIKey is BDUXNQXCEPEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6O2S.C17H21ClF3N5O.C17H21ClN4O4.C16H19ClN4O3.C14H18ClN5O3S.C12H11ClN4O3/c1-2-26(14-11-27(25-16(14)18)13-4-3-7-23-10-13)15(28)5-8-30(29,24-12-22)9-6-17(19,20)21;1-3-25(15(27)6-9-24(2)10-7-17(19,20)21)14-12-26(23-16(14)18)13-5-4-8-22-11-13;1-12(23)25-9-8-21(16(24)26-17(2,3)4)14-11-22(20-15(14)18)13-6-5-7-19-10-13;1-16(2,3)24-15(22)20(8-12-10-23-12)13-9-21(19-14(13)17)11-5-4-6-18-7-11;1-3-19(13(21)6-8-17-24(2,22)23)12-10-20(18-14(12)15)11-5-4-7-16-9-11;13-11-10(16-5-9(7-18)20-12(16)19)6-17(15-11)8-2-1-3-14-4-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;4-5,8,11-12H,3,6-7,9-10H2,1-2H3;5-7,10-11H,8-9H2,1-4H3;4-7,9,12H,8,10H2,1-3H3;4-5,7,9-10,17H,3,6,8H2,1-2H3;1-4,6,9,18H,5,7H2.

What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate?

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate has a molecular weight of 2264.91 g/mol, XLogP of 15.85, 35 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[N-cyano-S-(3,3,3-trifluoropropyl)sulfonimidoyl]-N-ethylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(methanesulfonamido)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide;3-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate is sourced from PubChem (CID 157317860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).