magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride

C71H79BrClF12MgN15O8 — CID 162094791

About magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride

magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride (PubChem CID 162094791) has the molecular formula C71H79BrClF12MgN15O8 and a molecular weight of 1638.15 g/mol. Its IUPAC name is magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride.

Molecular Properties

• Compound Name: magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride
• PubChem CID: 162094791
• Molecular Formula: C71H79BrClF12MgN15O8
• Molecular Weight: 1638.15 g/mol
• Exact Mass: 1635.48
• IUPAC Name: magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride
• SMILES: C.CCOC(=O)CBr.CCOC(=O)CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)nn1C(CC(C)(C)O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.[CH3-].[Cl-].[Mg+2]
• InChI: InChI=1S/C23H23F4N5O3.C23H25F4N5O2.C19H17F4N5O.C4H7BrO2.CH4.CH3.ClH.Mg/c1-3-35-21(33)12-18(31-14(2)11-20(29-31)23(25,26)27)22(34)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-14-11-20(23(25,26)27)29-31(14)18(12-22(2,3)34)21(33)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;1-2-7-4(6)3-5;;;;/h6-9,11,13,18H,3-5,10,12H2,1-2H3;6-9,11,13,18,34H,4-5,10,12H2,1-3H3;4-7,9-10H,2-3,8,11H2,1H3;2-3H2,1H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1
• InChIKey: TVIUAOQUZZZVEJ-UHFFFAOYSA-M
• XLogP: 10.39
• TPSA: 240.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.15
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride?

The IUPAC name of magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride (CID 162094791) is magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride.

What is the SMILES notation for magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride?

The canonical SMILES for magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride is C.CCOC(=O)CBr.CCOC(=O)CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)nn1C(CC(C)(C)O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.[CH3-].[Cl-].[Mg+2].

What is the InChIKey of magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride?

The InChIKey is TVIUAOQUZZZVEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23F4N5O3.C23H25F4N5O2.C19H17F4N5O.C4H7BrO2.CH4.CH3.ClH.Mg/c1-3-35-21(33)12-18(31-14(2)11-20(29-31)23(25,26)27)22(34)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-14-11-20(23(25,26)27)29-31(14)18(12-22(2,3)34)21(33)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;1-2-7-4(6)3-5;;;;/h6-9,11,13,18H,3-5,10,12H2,1-2H3;6-9,11,13,18,34H,4-5,10,12H2,1-3H3;4-7,9-10H,2-3,8,11H2,1H3;2-3H2,1H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride?

magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride has a molecular weight of 1638.15 g/mol, XLogP of 10.39, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;ethyl 2-bromoacetate;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-4-hydroxy-4-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane;chloride is sourced from PubChem (CID 162094791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).