tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

C102H112Cl8F17N31O10S — CID 158855837

About tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate

tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (PubChem CID 158855837) has the molecular formula C102H112Cl8F17N31O10S and a molecular weight of 2570.88 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

Molecular Properties

• Compound Name: tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• PubChem CID: 158855837
• Molecular Formula: C102H112Cl8F17N31O10S
• Molecular Weight: 2570.88 g/mol
• Exact Mass: 2565.62
• IUPAC Name: tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CC(F)F)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CCCl)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)N(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C15H18Cl2N4O2.C15H17ClF3N5O.C15H16ClF3N4O2.C15H17ClF2N4O2.2C14H15ClF3N5O.C14H14ClF3N4OS/c1-15(2,3)23-14(22)20(8-6-16)12-10-21(19-13(12)17)11-5-4-7-18-9-11;1-2-23(14(25)21-8-4-6-15(17,18)19)12-10-24(22-13(12)16)11-5-3-7-20-9-11;1-14(2,3)25-13(24)22(9-15(17,18)19)11-8-23(21-12(11)16)10-5-4-6-20-7-10;1-15(2,3)24-14(23)21(9-12(17)18)11-8-22(20-13(11)16)10-5-4-6-19-7-10;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;1-2-22(13(24)20-7-5-14(16,17)18)11-9-23(21-12(11)15)10-4-3-6-19-8-10;1-2-21(13(23)24-7-5-14(16,17)18)11-9-22(20-12(11)15)10-4-3-6-19-8-10/h4-5,7,9-10H,6,8H2,1-3H3;3,5,7,9-10H,2,4,6,8H2,1H3,(H,21,25);4-8H,9H2,1-3H3;4-8,12H,9H2,1-3H3;4-8H,3,9H2,1-2H3;3-4,6,8-9H,2,5,7H2,1H3,(H,20,24);3-4,6,8-9H,2,5,7H2,1H3
• InChIKey: JAAQLLYTZLRKPI-UHFFFAOYSA-N
• XLogP: 27.17
• TPSA: 412.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.88
LogP ≤ 5	27.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The IUPAC name of tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate (CID 158855837) is tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate.

What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CC(F)F)c1cn(-c2cccnc2)nc1Cl.CC(C)(C)OC(=O)N(CCCl)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)N(C)CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)NCCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)SCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

The InChIKey is JAAQLLYTZLRKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2.C15H17ClF3N5O.C15H16ClF3N4O2.C15H17ClF2N4O2.2C14H15ClF3N5O.C14H14ClF3N4OS/c1-15(2,3)23-14(22)20(8-6-16)12-10-21(19-13(12)17)11-5-4-7-18-9-11;1-2-23(14(25)21-8-4-6-15(17,18)19)12-10-24(22-13(12)16)11-5-3-7-20-9-11;1-14(2,3)25-13(24)22(9-15(17,18)19)11-8-23(21-12(11)16)10-5-4-6-20-7-10;1-15(2,3)24-14(23)21(9-12(17)18)11-8-22(20-13(11)16)10-5-4-6-19-7-10;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;1-2-22(13(24)20-7-5-14(16,17)18)11-9-23(21-12(11)15)10-4-3-6-19-8-10;1-2-21(13(23)24-7-5-14(16,17)18)11-9-22(20-12(11)15)10-4-3-6-19-8-10/h4-5,7,9-10H,6,8H2,1-3H3;3,5,7,9-10H,2,4,6,8H2,1H3,(H,21,25);4-8H,9H2,1-3H3;4-8,12H,9H2,1-3H3;4-8H,3,9H2,1-2H3;3-4,6,8-9H,2,5,7H2,1H3,(H,20,24);3-4,6,8-9H,2,5,7H2,1H3.

What are the key properties of tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate?

tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate has a molecular weight of 2570.88 g/mol, XLogP of 27.17, 31 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-chloroethyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate;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-(4,4,4-trifluorobutyl)urea;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-1-ethyl-3-(3,3,3-trifluoropropyl)urea;S-(3,3,3-trifluoropropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcarbamothioate is sourced from PubChem (CID 158855837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).