dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate

C41H46BrF3K2N6O7 — CID 158505314

About dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate

dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate (PubChem CID 158505314) has the molecular formula C41H46BrF3K2N6O7 and a molecular weight of 950.95 g/mol. Its IUPAC name is dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate
• PubChem CID: 158505314
• Molecular Formula: C41H46BrF3K2N6O7
• Molecular Weight: 950.95 g/mol
• Exact Mass: 949.19
• IUPAC Name: dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate
• SMILES: C.CCOC(=O)c1cc(-c2ccccn2)n[nH]1.CCOC(=O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.Fc1ccc(CCBr)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
• InChI: InChI=1S/C19H18FN3O2.C11H11N3O2.C8H8BrF.CH3F.CH2O3.CH4.2K.H/c1-2-25-19(24)18-13-17(16-5-3-4-11-21-16)22-23(18)12-10-14-6-8-15(20)9-7-14;1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;9-6-5-7-1-3-8(10)4-2-7;1-2;2-1-4-3;;;;/h3-9,11,13H,2,10,12H2,1H3;3-7H,2H2,1H3,(H,13,14);1-4H,5-6H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D
• InChIKey: YGWLGQGIXYXGHE-LZQBWTNVSA-M
• XLogP: 1.69
• TPSA: 174.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate?

The IUPAC name of dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate (CID 158505314) is dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate.

What is the SMILES notation for dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate?

The canonical SMILES for dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate is C.CCOC(=O)c1cc(-c2ccccn2)n[nH]1.CCOC(=O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.Fc1ccc(CCBr)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+].

What is the InChIKey of dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate?

The InChIKey is YGWLGQGIXYXGHE-LZQBWTNVSA-M. The full InChI is InChI=1S/C19H18FN3O2.C11H11N3O2.C8H8BrF.CH3F.CH2O3.CH4.2K.H/c1-2-25-19(24)18-13-17(16-5-3-4-11-21-16)22-23(18)12-10-14-6-8-15(20)9-7-14;1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;9-6-5-7-1-3-8(10)4-2-7;1-2;2-1-4-3;;;;/h3-9,11,13H,2,10,12H2,1H3;3-7H,2H2,1H3,(H,13,14);1-4H,5-6H2;1H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.

What are the key properties of dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate?

dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate has a molecular weight of 950.95 g/mol, XLogP of 1.69, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-(2-bromoethyl)-4-fluorobenzene;deuterio(fluoro)methane;ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;hydride;methane;oxido formate is sourced from PubChem (CID 158505314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).