lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one

C69H58Br3Cl6LiN6O11S5 — CID 161084059

About lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one

lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one (PubChem CID 161084059) has the molecular formula C69H58Br3Cl6LiN6O11S5 and a molecular weight of 1766.96 g/mol. Its IUPAC name is lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one
• PubChem CID: 161084059
• Molecular Formula: C69H58Br3Cl6LiN6O11S5
• Molecular Weight: 1766.96 g/mol
• Exact Mass: 1759.86
• IUPAC Name: lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one
• SMILES: CCC(=O)c1cccs1.CCOC(=O)C(=O)[C-](C)C(=O)c1cccs1.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)s2)c1C.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)s2)c1CBr.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2cccs2)c1C.[Li+]
• InChI: InChI=1S/C17H12Br2Cl2N2O2S.C17H13BrCl2N2O2S.C17H14Cl2N2O2S.C11H11O4S.C7H8OS.Li/c1-2-25-17(24)15-10(8-18)16(13-5-6-14(19)26-13)23(22-15)12-4-3-9(20)7-11(12)21;1-3-24-17(23)15-9(2)16(13-6-7-14(18)25-13)22(21-15)12-5-4-10(19)8-11(12)20;1-3-23-17(22)15-10(2)16(14-5-4-8-24-14)21(20-15)13-7-6-11(18)9-12(13)19;1-3-15-11(14)10(13)7(2)9(12)8-5-4-6-16-8;1-2-6(8)7-4-3-5-9-7;/h3-7H,2,8H2,1H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3;4-6H,3H2,1-2H3;3-5H,2H2,1H3;/q;;;-1;;+1
• InChIKey: VWAWCIRZOVPLQT-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 209.87 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.96
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one?

The IUPAC name of lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one (CID 161084059) is lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one.

What is the SMILES notation for lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one?

The canonical SMILES for lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one is CCC(=O)c1cccs1.CCOC(=O)C(=O)[C-](C)C(=O)c1cccs1.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)s2)c1C.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)s2)c1CBr.CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2cccs2)c1C.[Li+].

What is the InChIKey of lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one?

The InChIKey is VWAWCIRZOVPLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2Cl2N2O2S.C17H13BrCl2N2O2S.C17H14Cl2N2O2S.C11H11O4S.C7H8OS.Li/c1-2-25-17(24)15-10(8-18)16(13-5-6-14(19)26-13)23(22-15)12-4-3-9(20)7-11(12)21;1-3-24-17(23)15-9(2)16(13-6-7-14(18)25-13)22(21-15)12-5-4-10(19)8-11(12)20;1-3-23-17(22)15-10(2)16(14-5-4-8-24-14)21(20-15)13-7-6-11(18)9-12(13)19;1-3-15-11(14)10(13)7(2)9(12)8-5-4-6-16-8;1-2-6(8)7-4-3-5-9-7;/h3-7H,2,8H2,1H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3;4-6H,3H2,1-2H3;3-5H,2H2,1H3;/q;;;-1;;+1.

What are the key properties of lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one?

lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one has a molecular weight of 1766.96 g/mol, XLogP of 19.29, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 161084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).