lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide

C73H80ClF5LiN13O13 — CID 158918725

About lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide

lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide (PubChem CID 158918725) has the molecular formula C73H80ClF5LiN13O13 and a molecular weight of 1486.92 g/mol. Its IUPAC name is lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide
• PubChem CID: 158918725
• Molecular Formula: C73H80ClF5LiN13O13
• Molecular Weight: 1486.92 g/mol
• Exact Mass: 1485.59
• IUPAC Name: lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide
• SMILES: CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.Nc1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C6H5ClN2O2.C6H6O2.2CH3F.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;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;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;7-5-2-1-4(8)3-6(5)9(10)11;7-6(8)5-3-1-2-4-5;2*1-2;;/h4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;1-3H,8H2;1-3H,4H2,(H,7,8);2*1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;2*1D
• InChIKey: JHOICNFJHSDCOE-DDTCZYILSA-M
• XLogP: 9.43
• TPSA: 364.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.92
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide?

The IUPAC name of lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide (CID 158918725) is lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide?

The canonical SMILES for lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide is CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.Nc1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide?

The InChIKey is JHOICNFJHSDCOE-DDTCZYILSA-M. The full InChI is InChI=1S/C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C6H5ClN2O2.C6H6O2.2CH3F.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;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;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;7-5-2-1-4(8)3-6(5)9(10)11;7-6(8)5-3-1-2-4-5;2*1-2;;/h4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;1-3H,8H2;1-3H,4H2,(H,7,8);2*1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;2*1D;;.

What are the key properties of lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide?

lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide has a molecular weight of 1486.92 g/mol, XLogP of 9.43, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-chloro-3-nitroaniline;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;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158918725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).