4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate

C40H44BF6N11O10 — CID 167536050

About 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate

4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate (PubChem CID 167536050) has the molecular formula C40H44BF6N11O10 and a molecular weight of 963.66 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate
• PubChem CID: 167536050
• Molecular Formula: C40H44BF6N11O10
• Molecular Weight: 963.66 g/mol
• Exact Mass: 963.33
• IUPAC Name: 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate
• SMILES: C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(OC(F)F)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OC(F)F)cn2)c1C(=O)O
• InChI: InChI=1S/C18H15F4N5O3.C11H17BN2O4.C10H8F2N4O3.CH4/c1-9(12-3-10(19)5-23-16(12)20)29-15(28)4-14-13(8-26-27(14)2)17-24-6-11(7-25-17)30-18(21)22;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-16-7(9(17)18)6(4-15-16)8-13-2-5(3-14-8)19-10(11)12;/h3,5-9,18H,4H2,1-2H3;5H,6-7H2,1-4H3;2-4,10H,1H3,(H,17,18);1H4/t9-;;;/m1.../s1
• InChIKey: AORZLMRUGGVVGB-NRYJBHHQSA-N
• XLogP: 4.79
• TPSA: 244.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The IUPAC name of 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate (CID 167536050) is 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate.

What is the SMILES notation for 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The canonical SMILES for 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate is C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(OC(F)F)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OC(F)F)cn2)c1C(=O)O.

What is the InChIKey of 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The InChIKey is AORZLMRUGGVVGB-NRYJBHHQSA-N. The full InChI is InChI=1S/C18H15F4N5O3.C11H17BN2O4.C10H8F2N4O3.CH4/c1-9(12-3-10(19)5-23-16(12)20)29-15(28)4-14-13(8-26-27(14)2)17-24-6-11(7-25-17)30-18(21)22;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-16-7(9(17)18)6(4-15-16)8-13-2-5(3-14-8)19-10(11)12;/h3,5-9,18H,4H2,1-2H3;5H,6-7H2,1-4H3;2-4,10H,1H3,(H,17,18);1H4/t9-;;;/m1.../s1.

What are the key properties of 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate has a molecular weight of 963.66 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 167536050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).