lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide

C91H111BrF5LiN12O16 — CID 158229895

About lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide

lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide (PubChem CID 158229895) has the molecular formula C91H111BrF5LiN12O16 and a molecular weight of 1811.80 g/mol. Its IUPAC name is lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide
• PubChem CID: 158229895
• Molecular Formula: C91H111BrF5LiN12O16
• Molecular Weight: 1811.80 g/mol
• Exact Mass: 1809.76
• IUPAC Name: lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide
• SMILES: CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.Fc1ccc(CBr)cc1.O=C(O)C1=CC=CC1.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C22H23FN4O3.C22H28FN3O4.C17H20FN3O2.C16H24N2O4.C7H6BrF.C6H6O2.CH3F.Li.H2O/c1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;8-5-6-1-3-7(9)4-2-6;7-6(8)5-3-1-2-4-5;1-2;;/h4-10,14,24H,3,11-13H2,1-2H3;7-10,14H,6,11-13H2,1-5H3;4-7,11,19H,3,8-10H2,1-2H3;10H,6-9H2,1-5H3;1-4H,5H2;1-3H,4H2,(H,7,8);1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1D
• InChIKey: GEGCIADIYGXCAI-UMMGPYKBSA-M
• XLogP: 13.17
• TPSA: 345.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.80
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The IUPAC name of lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide (CID 158229895) is lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The canonical SMILES for lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide is CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.Fc1ccc(CBr)cc1.O=C(O)C1=CC=CC1.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

The InChIKey is GEGCIADIYGXCAI-UMMGPYKBSA-M. The full InChI is InChI=1S/C22H23FN4O3.C22H28FN3O4.C17H20FN3O2.C16H24N2O4.C7H6BrF.C6H6O2.CH3F.Li.H2O/c1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;8-5-6-1-3-7(9)4-2-6;7-6(8)5-3-1-2-4-5;1-2;;/h4-10,14,24H,3,11-13H2,1-2H3;7-10,14H,6,11-13H2,1-5H3;4-7,11,19H,3,8-10H2,1-2H3;10H,6-9H2,1-5H3;1-4H,5H2;1-3H,4H2,(H,7,8);1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1D;;.

What are the key properties of lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide?

lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide has a molecular weight of 1811.80 g/mol, XLogP of 13.17, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(bromomethyl)-4-fluorobenzene;5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 158229895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).