tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

C95H93Cl8F6N31O8S — CID 160641274

About tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (PubChem CID 160641274) has the molecular formula C95H93Cl8F6N31O8S and a molecular weight of 2226.68 g/mol. Its IUPAC name is tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

Molecular Properties

• Compound Name: tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• PubChem CID: 160641274
• Molecular Formula: C95H93Cl8F6N31O8S
• Molecular Weight: 2226.68 g/mol
• Exact Mass: 2221.50
• IUPAC Name: tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• SMILES: C=C1CCN(c2cn(-c3cccnc3)nc2Cl)C1=O.CC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CN(C(=O)CCn1ccnc1)c1cn(-c2cccnc2)nc1Cl.O=C(CCCCl)Nc1cn(-c2cccnc2)nc1Cl.O=C1CCCN1c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C17H19ClN4O2.C15H15ClN6O.C13H13ClF3N5O.C13H12ClF3N4OS.C13H11ClN4O.C12H12Cl2N4O.C12H11ClN4O/c1-5-6-10-21(16(23)24-17(2,3)4)14-12-22(20-15(14)18)13-8-7-9-19-11-13;1-20(14(23)4-7-21-8-6-18-11-21)13-10-22(19-15(13)16)12-3-2-5-17-9-12;1-2-21(12(23)19-8-13(15,16)17)10-7-22(20-11(10)14)9-4-3-5-18-6-9;1-2-20(12(22)23-8-13(15,16)17)10-7-21(19-11(10)14)9-4-3-5-18-6-9;1-9-4-6-17(13(9)19)11-8-18(16-12(11)14)10-3-2-5-15-7-10;13-5-1-4-11(19)16-10-8-18(17-12(10)14)9-3-2-6-15-7-9;13-12-10(16-6-2-4-11(16)18)8-17(15-12)9-3-1-5-14-7-9/h7-9,11-12H,10H2,1-4H3;2-3,5-6,8-11H,4,7H2,1H3;3-7H,2,8H2,1H3,(H,19,23);3-7H,2,8H2,1H3;2-3,5,7-8H,1,4,6H2;2-3,6-8H,1,4-5H2,(H,16,19);1,3,5,7-8H,2,4,6H2
• InChIKey: RJFAESASIUSDIY-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 405.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.68
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The IUPAC name of tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (CID 160641274) is tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

What is the SMILES notation for tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The canonical SMILES for tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is C=C1CCN(c2cn(-c3cccnc3)nc2Cl)C1=O.CC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CN(C(=O)CCn1ccnc1)c1cn(-c2cccnc2)nc1Cl.O=C(CCCCl)Nc1cn(-c2cccnc2)nc1Cl.O=C1CCCN1c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The InChIKey is RJFAESASIUSDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2.C15H15ClN6O.C13H13ClF3N5O.C13H12ClF3N4OS.C13H11ClN4O.C12H12Cl2N4O.C12H11ClN4O/c1-5-6-10-21(16(23)24-17(2,3)4)14-12-22(20-15(14)18)13-8-7-9-19-11-13;1-20(14(23)4-7-21-8-6-18-11-21)13-10-22(19-15(13)16)12-3-2-5-17-9-12;1-2-21(12(23)19-8-13(15,16)17)10-7-22(20-11(10)14)9-4-3-5-18-6-9;1-2-20(12(22)23-8-13(15,16)17)10-7-21(19-11(10)14)9-4-3-5-18-6-9;1-9-4-6-17(13(9)19)11-8-18(16-12(11)14)10-3-2-5-15-7-10;13-5-1-4-11(19)16-10-8-18(17-12(10)14)9-3-2-6-15-7-9;13-12-10(16-6-2-4-11(16)18)8-17(15-12)9-3-1-5-14-7-9/h7-9,11-12H,10H2,1-4H3;2-3,5-6,8-11H,4,7H2,1H3;3-7H,2,8H2,1H3,(H,19,23);3-7H,2,8H2,1H3;2-3,5,7-8H,1,4,6H2;2-3,6-8H,1,4-5H2,(H,16,19);1,3,5,7-8H,2,4,6H2.

What are the key properties of tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate has a molecular weight of 2226.68 g/mol, XLogP of 20.18, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-imidazol-1-yl-N-methylpropanamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylidenepyrrolidin-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)pyrrolidin-2-one;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is sourced from PubChem (CID 160641274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).