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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate

C69H87BrF4N8O12 — CID 158594564

About 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate

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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 158594564) has the molecular formula C69H87BrF4N8O12 and a molecular weight of 1377.40 g/mol. Its IUPAC name is 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate
• PubChem CID: 158594564
• Molecular Formula: C69H87BrF4N8O12
• Molecular Weight: 1377.40 g/mol
• Exact Mass: 1375.56
• IUPAC Name: 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate
• 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)c2c1CNCC2C.Fc1ccc(CBr)cc1.O=C(O)C1=CC=CC1.[2H]CF
• InChI: InChI=1S/C22H28FN3O4.C17H20FN3O2.C16H24N2O4.C7H6BrF.C6H6O2.CH3F/c1-6-29-20(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/h7-10,14H,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/i;;;;;1D
• InChIKey: HUWBUCAIZCXNBW-WTMQMJMGSA-N
• XLogP: 13.01
• TPSA: 235.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.40
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate?

The IUPAC name of 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate (CID 158594564) is 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate.

What is the SMILES notation for 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate?

The canonical SMILES for 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate 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)c2c1CNCC2C.Fc1ccc(CBr)cc1.O=C(O)C1=CC=CC1.[2H]CF.

What is the InChIKey of 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate?

The InChIKey is HUWBUCAIZCXNBW-WTMQMJMGSA-N. The full InChI is InChI=1S/C22H28FN3O4.C17H20FN3O2.C16H24N2O4.C7H6BrF.C6H6O2.CH3F/c1-6-29-20(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/h7-10,14H,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/i;;;;;1D.

What are the key properties of 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate?

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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 1377.40 g/mol, XLogP of 13.01, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 158594564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).