methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide

C50H45F3N10O14 — CID 159175218

About methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide

methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide (PubChem CID 159175218) has the molecular formula C50H45F3N10O14 and a molecular weight of 1066.96 g/mol. Its IUPAC name is methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 159175218
• Molecular Formula: C50H45F3N10O14
• Molecular Weight: 1066.96 g/mol
• Exact Mass: 1066.31
• IUPAC Name: methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide
• SMILES: COC(=O)c1cc[n+]([O-])cc1.COC(=O)c1cc[nH]c(=O)c1.COC(=O)c1ccn(C)c(=O)c1.Cn1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc1=O.Cn1ccc(C(=O)O)cc1=O
• InChI: InChI=1S/C21H15F3N6O2.C8H9NO3.3C7H7NO3/c1-29-8-6-13(9-19(29)31)20(32)27-18-5-4-15(12-26-18)30-17(21(22,23)24)10-16(28-30)14-3-2-7-25-11-14;1-9-4-3-6(5-7(9)10)8(11)12-2;1-11-7(9)6-2-4-8(10)5-3-6;1-11-7(10)5-2-3-8-6(9)4-5;1-8-3-2-5(7(10)11)4-6(8)9/h2-12H,1H3,(H,26,27,32);3-5H,1-2H3;2-5H,1H3;2-4H,1H3,(H,8,9);2-4H,1H3,(H,10,11)
• InChIKey: KMEPENVGGXQLJD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 314.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide (CID 159175218) is methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide is COC(=O)c1cc[n+]([O-])cc1.COC(=O)c1cc[nH]c(=O)c1.COC(=O)c1ccn(C)c(=O)c1.Cn1ccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc1=O.Cn1ccc(C(=O)O)cc1=O.

What is the InChIKey of methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide?

The InChIKey is KMEPENVGGXQLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2.C8H9NO3.3C7H7NO3/c1-29-8-6-13(9-19(29)31)20(32)27-18-5-4-15(12-26-18)30-17(21(22,23)24)10-16(28-30)14-3-2-7-25-11-14;1-9-4-3-6(5-7(9)10)8(11)12-2;1-11-7(9)6-2-4-8(10)5-3-6;1-11-7(10)5-2-3-8-6(9)4-5;1-8-3-2-5(7(10)11)4-6(8)9/h2-12H,1H3,(H,26,27,32);3-5H,1-2H3;2-5H,1H3;2-4H,1H3,(H,8,9);2-4H,1H3,(H,10,11).

What are the key properties of methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide?

methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1066.96 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-2-oxopyridine-4-carboxylate;methyl 1-oxidopyridin-1-ium-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate;1-methyl-2-oxopyridine-4-carboxylic acid;1-methyl-2-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 159175218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).