2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate

C135H149Br3N14O24S7 — CID 157058565

About 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate

2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 157058565) has the molecular formula C135H149Br3N14O24S7 and a molecular weight of 2815.93 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
• PubChem CID: 157058565
• Molecular Formula: C135H149Br3N14O24S7
• Molecular Weight: 2815.93 g/mol
• Exact Mass: 2810.65
• IUPAC Name: 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
• SMILES: CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(=O)(=O)CC)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CSCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.Cc1nn(CC(=O)OCCN(C)C)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c1Br
• InChI: InChI=1S/C25H30BrN3O4S.C23H26BrN3O4S.C23H26N2O4S.C22H24N2O4S.C21H21BrN2O4S2.C21H22N2O4S/c1-5-28(6-2)14-15-33-23(30)17-29-25(24(26)18(3)27-29)20-12-10-19(11-13-20)21-8-7-9-22(16-21)34(4,31)32;1-16-22(24)23(27(25-16)15-21(28)31-13-12-26(2)3)18-10-8-17(9-11-18)19-6-5-7-20(14-19)32(4,29)30;1-5-17-7-12-20(14-22(17)30(4,27)28)18-8-10-19(11-9-18)21-13-16(3)24-25(21)15-23(26)29-6-2;1-4-28-22(25)15-24-21(13-16(3)23-24)18-11-9-17(10-12-18)19-7-6-8-20(14-19)29(26,27)5-2;1-14-20(22)21(24(23-14)12-19(25)28-13-29-2)16-9-7-15(8-10-16)17-5-4-6-18(11-17)30(3,26)27;1-4-27-21(24)14-23-20(12-15(2)22-23)17-10-8-16(9-11-17)18-6-5-7-19(13-18)28(3,25)26/h7-13,16H,5-6,14-15,17H2,1-4H3;5-11,14H,12-13,15H2,1-4H3;7-14H,5-6,15H2,1-4H3;6-14H,4-5,15H2,1-3H3;4-11H,12-13H2,1-3H3;5-13H,4,14H2,1-3H3
• InChIKey: ABAVGSVDNDJDKB-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 476.04 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2815.93
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?

The IUPAC name of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (CID 157058565) is 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.

What is the SMILES notation for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?

The canonical SMILES for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(=O)(=O)CC)c2)cc1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CSCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.Cc1nn(CC(=O)OCCN(C)C)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c1Br.

What is the InChIKey of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?

The InChIKey is ABAVGSVDNDJDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4S.C23H26BrN3O4S.C23H26N2O4S.C22H24N2O4S.C21H21BrN2O4S2.C21H22N2O4S/c1-5-28(6-2)14-15-33-23(30)17-29-25(24(26)18(3)27-29)20-12-10-19(11-13-20)21-8-7-9-22(16-21)34(4,31)32;1-16-22(24)23(27(25-16)15-21(28)31-13-12-26(2)3)18-10-8-17(9-11-18)19-6-5-7-20(14-19)32(4,29)30;1-5-17-7-12-20(14-22(17)30(4,27)28)18-8-10-19(11-9-18)21-13-16(3)24-25(21)15-23(26)29-6-2;1-4-28-22(25)15-24-21(13-16(3)23-24)18-11-9-17(10-12-18)19-7-6-8-20(14-19)29(26,27)5-2;1-14-20(22)21(24(23-14)12-19(25)28-13-29-2)16-9-7-15(8-10-16)17-5-4-6-18(11-17)30(3,26)27;1-4-27-21(24)14-23-20(12-15(2)22-23)17-10-8-16(9-11-17)18-6-5-7-19(13-18)28(3,25)26/h7-13,16H,5-6,14-15,17H2,1-4H3;5-11,14H,12-13,15H2,1-4H3;7-14H,5-6,15H2,1-4H3;6-14H,4-5,15H2,1-3H3;4-11H,12-13H2,1-3H3;5-13H,4,14H2,1-3H3.

What are the key properties of 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?

2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 2815.93 g/mol, XLogP of 24.36, 45 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 157058565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).