N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol

C91H83Cl9F15N9O19S2 — CID 158233855

About N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol

N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol (PubChem CID 158233855) has the molecular formula C91H83Cl9F15N9O19S2 and a molecular weight of 2274.89 g/mol. Its IUPAC name is N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol.

Molecular Properties

• Compound Name: N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol
• PubChem CID: 158233855
• Molecular Formula: C91H83Cl9F15N9O19S2
• Molecular Weight: 2274.89 g/mol
• Exact Mass: 2269.22
• IUPAC Name: N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol
• SMILES: C=C(c1cc(C)cc(C(F)(F)F)c1)C(F)(F)F.CC#CC(C)O.CCN(CC)CC.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C#CC(C)O.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C#CC(C)OS(C)(=O)=O.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl.COC(=O)c1ccc(C=NO)nc1Cl.CS(=O)(=O)Cl
• InChI: InChI=1S/C22H17Cl2F3N2O6S.C21H15Cl2F3N2O4.C17H10Cl3F3N2O3.C11H8F6.C8H7ClN2O3.C6H15N.C5H8O.CH3ClO2S/c1-12(34-36(3,31)32)4-6-17-16(20(30)33-2)5-7-18(28-17)19-11-21(35-29-19,22(25,26)27)13-8-14(23)10-15(24)9-13;1-11(29)3-5-16-15(19(30)31-2)4-6-17(27-16)18-10-20(32-28-18,21(24,25)26)12-7-13(22)9-14(23)8-12;1-27-15(26)11-2-3-12(24-14(11)20)13-7-16(28-25-13,17(21,22)23)8-4-9(18)6-10(19)5-8;1-6-3-8(7(2)10(12,13)14)5-9(4-6)11(15,16)17;1-14-8(12)6-3-2-5(4-10-13)11-7(6)9;1-4-7(5-2)6-3;1-3-4-5(2)6;1-5(2,3)4/h5,7-10,12H,11H2,1-3H3;4,6-9,11,29H,10H2,1-2H3;2-6H,7H2,1H3;3-5H,2H2,1H3;2-4,13H,1H3;4-6H2,1-3H3;5-6H,1-2H3;1H3
• InChIKey: GESGIUKKKKFGGL-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 375.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.89
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol?

The IUPAC name of N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol (CID 158233855) is N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol.

What is the SMILES notation for N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol?

The canonical SMILES for N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol is C=C(c1cc(C)cc(C(F)(F)F)c1)C(F)(F)F.CC#CC(C)O.CCN(CC)CC.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C#CC(C)O.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1C#CC(C)OS(C)(=O)=O.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1Cl.COC(=O)c1ccc(C=NO)nc1Cl.CS(=O)(=O)Cl.

What is the InChIKey of N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol?

The InChIKey is GESGIUKKKKFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O6S.C21H15Cl2F3N2O4.C17H10Cl3F3N2O3.C11H8F6.C8H7ClN2O3.C6H15N.C5H8O.CH3ClO2S/c1-12(34-36(3,31)32)4-6-17-16(20(30)33-2)5-7-18(28-17)19-11-21(35-29-19,22(25,26)27)13-8-14(23)10-15(24)9-13;1-11(29)3-5-16-15(19(30)31-2)4-6-17(27-16)18-10-20(32-28-18,21(24,25)26)12-7-13(22)9-14(23)8-12;1-27-15(26)11-2-3-12(24-14(11)20)13-7-16(28-25-13,17(21,22)23)8-4-9(18)6-10(19)5-8;1-6-3-8(7(2)10(12,13)14)5-9(4-6)11(15,16)17;1-14-8(12)6-3-2-5(4-10-13)11-7(6)9;1-4-7(5-2)6-3;1-3-4-5(2)6;1-5(2,3)4/h5,7-10,12H,11H2,1-3H3;4,6-9,11,29H,10H2,1-2H3;2-6H,7H2,1H3;3-5H,2H2,1H3;2-4,13H,1H3;4-6H2,1-3H3;5-6H,1-2H3;1H3.

What are the key properties of N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol?

N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol has a molecular weight of 2274.89 g/mol, XLogP of 22.22, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;methanesulfonyl chloride;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate;methyl 2-chloro-6-(hydroxyiminomethyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-hydroxybut-1-ynyl)pyridine-3-carboxylate;methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(3-methylsulfonyloxybut-1-ynyl)pyridine-3-carboxylate;1-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;pent-3-yn-2-ol is sourced from PubChem (CID 158233855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).