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

C70H86N10O12S3 — CID 158523707

IUPAC2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)c1.CCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1
InChIInChI=1S/C24H29N3O4S.C23H30N4O4S.C23H27N3O4S/c1-5-32(29,30)22-8-6-7-21(16-22)19-9-11-20(12-10-19)23-15-18(2)25-27(23)17-24(28)31-14-13-26(3)4;1-6-17-7-8-18(14-22(17)32(5,29)30)19-9-10-20(24-19)21-13-16(2)25-27(21)15-23(28)31-12-11-26(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h6-12,15-16H,5,13-14,17H2,1-4H3;7-10,13-14,24H,6,11-12,15H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3
InChIKeyHMNKLXNBUOLRNC-UHFFFAOYSA-N
MW1355.72 g/mol
LogP9.38
Rot. Bonds26

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

2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 158523707) has the molecular formula C70H86N10O12S3 and a molecular weight of 1355.72 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
PubChem CID158523707
Molecular FormulaC70H86N10O12S3
Molecular Weight1355.72 g/mol
Exact Mass1354.56
IUPAC Name2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)c1.CCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1
InChIInChI=1S/C24H29N3O4S.C23H30N4O4S.C23H27N3O4S/c1-5-32(29,30)22-8-6-7-21(16-22)19-9-11-20(12-10-19)23-15-18(2)25-27(23)17-24(28)31-14-13-26(3)4;1-6-17-7-8-18(14-22(17)32(5,29)30)19-9-10-20(24-19)21-13-16(2)25-27(21)15-23(28)31-12-11-26(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h6-12,15-16H,5,13-14,17H2,1-4H3;7-10,13-14,24H,6,11-12,15H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3
InChIKeyHMNKLXNBUOLRNC-UHFFFAOYSA-N
XLogP9.38
TPSA260.29 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.72
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 2-[5-[5-(3-ethylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 136932172
ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 136968897
methylsulfanylmethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 136968898
2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 136994928
2-(dimethylamino)ethyl 2-[5-[5-(3-ethylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 137003132
methylsulfanylmethyl 2-[5-[5-(3-ethylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 137003141
2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate
CID 137003150
ethyl 2-[5-[5-(3-ethylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 137003153
dimethylaminosulfanylmethyl 2-[5-[5-(3-ethylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate
CID 137256356
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
2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate
CID 157245535
2-(Diethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[4-chloro-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
CID 157360145

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (CID 158523707) is 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)c1.CCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)[nH]2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is HMNKLXNBUOLRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S.C23H30N4O4S.C23H27N3O4S/c1-5-32(29,30)22-8-6-7-21(16-22)19-9-11-20(12-10-19)23-15-18(2)25-27(23)17-24(28)31-14-13-26(3)4;1-6-17-7-8-18(14-22(17)32(5,29)30)19-9-10-20(24-19)21-13-16(2)25-27(21)15-23(28)31-12-11-26(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h6-12,15-16H,5,13-14,17H2,1-4H3;7-10,13-14,24H,6,11-12,15H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 1355.72 g/mol, XLogP of 9.38, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[5-[5-(4-ethyl-3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158523707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).