lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide

C65H86LiN9O14S3 — CID 159085086

IUPAClithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide
SMILESC.C.CCOC(=O)Cn1nc(C)cc1C1=CC=C(c2cccc(S(C)(=O)=O)c2)C1.CN(C)CCO.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n(CC(=O)OCCN(C)C)n1.Cc1cc(C2=CC=C(c3cccc(S(C)(=O)=O)c3)C2)n(CC(=O)O)n1.[Li+].[OH-]
InChIInChI=1S/C21H26N4O4S.C20H22N2O4S.C18H18N2O4S.C4H11NO.2CH4.Li.H2O/c1-15-12-20(25(23-15)14-21(26)29-11-10-24(2)3)19-9-8-18(22-19)16-6-5-7-17(13-16)30(4,27)28;1-4-26-20(23)13-22-19(10-14(2)21-22)17-9-8-16(11-17)15-6-5-7-18(12-15)27(3,24)25;1-12-8-17(20(19-12)11-18(21)22)15-7-6-14(9-15)13-4-3-5-16(10-13)25(2,23)24;1-5(2)3-4-6;;;;/h5-9,12-13,22H,10-11,14H2,1-4H3;5-10,12H,4,11,13H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,21,22);6H,3-4H2,1-2H3;2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyKBIRTHGAQNGRGZ-UHFFFAOYSA-M
MW1320.59 g/mol
LogP5.58
Rot. Bonds21

About lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide

lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide (PubChem CID 159085086) has the molecular formula C65H86LiN9O14S3 and a molecular weight of 1320.59 g/mol. Its IUPAC name is lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide.

Molecular Properties

Compound Namelithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide
PubChem CID159085086
Molecular FormulaC65H86LiN9O14S3
Molecular Weight1320.59 g/mol
Exact Mass1319.56
IUPAC Namelithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide
SMILESC.C.CCOC(=O)Cn1nc(C)cc1C1=CC=C(c2cccc(S(C)(=O)=O)c2)C1.CN(C)CCO.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n(CC(=O)OCCN(C)C)n1.Cc1cc(C2=CC=C(c3cccc(S(C)(=O)=O)c3)C2)n(CC(=O)O)n1.[Li+].[OH-]
InChIInChI=1S/C21H26N4O4S.C20H22N2O4S.C18H18N2O4S.C4H11NO.2CH4.Li.H2O/c1-15-12-20(25(23-15)14-21(26)29-11-10-24(2)3)19-9-8-18(22-19)16-6-5-7-17(13-16)30(4,27)28;1-4-26-20(23)13-22-19(10-14(2)21-22)17-9-8-16(11-17)15-6-5-7-18(12-15)27(3,24)25;1-12-8-17(20(19-12)11-18(21)22)15-7-6-14(9-15)13-4-3-5-16(10-13)25(2,23)24;1-5(2)3-4-6;;;;/h5-9,12-13,22H,10-11,14H2,1-4H3;5-10,12H,4,11,13H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,21,22);6H,3-4H2,1-2H3;2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyKBIRTHGAQNGRGZ-UHFFFAOYSA-M
XLogP5.58
TPSA318.28 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.59
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide?
The IUPAC name of lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide (CID 159085086) is lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide.
What is the SMILES notation for lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide?
The canonical SMILES for lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide is C.C.CCOC(=O)Cn1nc(C)cc1C1=CC=C(c2cccc(S(C)(=O)=O)c2)C1.CN(C)CCO.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)[nH]2)n(CC(=O)OCCN(C)C)n1.Cc1cc(C2=CC=C(c3cccc(S(C)(=O)=O)c3)C2)n(CC(=O)O)n1.[Li+].[OH-].
What is the InChIKey of lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide?
The InChIKey is KBIRTHGAQNGRGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N4O4S.C20H22N2O4S.C18H18N2O4S.C4H11NO.2CH4.Li.H2O/c1-15-12-20(25(23-15)14-21(26)29-11-10-24(2)3)19-9-8-18(22-19)16-6-5-7-17(13-16)30(4,27)28;1-4-26-20(23)13-22-19(10-14(2)21-22)17-9-8-16(11-17)15-6-5-7-18(12-15)27(3,24)25;1-12-8-17(20(19-12)11-18(21)22)15-7-6-14(9-15)13-4-3-5-16(10-13)25(2,23)24;1-5(2)3-4-6;;;;/h5-9,12-13,22H,10-11,14H2,1-4H3;5-10,12H,4,11,13H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,21,22);6H,3-4H2,1-2H3;2*1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide?
lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide has a molecular weight of 1320.59 g/mol, XLogP of 5.58, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetate;methane;2-[3-methyl-5-[4-(3-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]pyrazol-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 159085086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).