3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

C87H90Cl6F9N27O7S — CID 162221040

About 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (PubChem CID 162221040) has the molecular formula C87H90Cl6F9N27O7S and a molecular weight of 2041.63 g/mol. Its IUPAC name is 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

Molecular Properties

• Compound Name: 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• PubChem CID: 162221040
• Molecular Formula: C87H90Cl6F9N27O7S
• Molecular Weight: 2041.63 g/mol
• Exact Mass: 2037.52
• IUPAC Name: 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• SMILES: CC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)N(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCc1ccccc1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C18H18ClN5O.C17H19ClN4O2.C14H15ClF3N5O.C13H13ClF3N5O.C13H12ClF3N4OS.C12H13ClN4O/c1-2-23(18(25)21-11-14-7-4-3-5-8-14)16-13-24(22-17(16)19)15-9-6-10-20-12-15;1-5-6-10-21(16(23)24-17(2,3)4)14-12-22(20-15(14)18)13-8-7-9-19-11-13;1-3-22(13(24)21(2)9-14(16,17)18)11-8-23(20-12(11)15)10-5-4-6-19-7-10;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;1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10/h3-10,12-13H,2,11H2,1H3,(H,21,25);7-9,11-12H,10H2,1-4H3;4-8H,3,9H2,1-2H3;3-7H,2,8H2,1H3,(H,19,23);3-7H,2,8H2,1H3;4-8H,3H2,1-2H3
• InChIKey: ZUCUZABRVKWOOF-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 342.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.63
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The IUPAC name of 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (CID 162221040) is 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

What is the SMILES notation for 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The canonical SMILES for 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is CC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)N(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCc1ccccc1)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The InChIKey is ZUCUZABRVKWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O.C17H19ClN4O2.C14H15ClF3N5O.C13H13ClF3N5O.C13H12ClF3N4OS.C12H13ClN4O/c1-2-23(18(25)21-11-14-7-4-3-5-8-14)16-13-24(22-17(16)19)15-9-6-10-20-12-15;1-5-6-10-21(16(23)24-17(2,3)4)14-12-22(20-15(14)18)13-8-7-9-19-11-13;1-3-22(13(24)21(2)9-14(16,17)18)11-8-23(20-12(11)15)10-5-4-6-19-7-10;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;1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10/h3-10,12-13H,2,11H2,1H3,(H,21,25);7-9,11-12H,10H2,1-4H3;4-8H,3,9H2,1-2H3;3-7H,2,8H2,1H3,(H,19,23);3-7H,2,8H2,1H3;4-8H,3H2,1-2H3.

What are the key properties of 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate has a molecular weight of 2041.63 g/mol, XLogP of 20.18, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethylurea;tert-butyl N-but-2-ynyl-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-methyl-3-(2,2,2-trifluoroethyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea;S-(2,2,2-trifluoroethyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is sourced from PubChem (CID 162221040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).