tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

C85H107BCl3N23O24S3 — CID 167708276

About tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (PubChem CID 167708276) has the molecular formula C85H107BCl3N23O24S3 and a molecular weight of 2048.30 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 167708276
• Molecular Formula: C85H107BCl3N23O24S3
• Molecular Weight: 2048.30 g/mol
• Exact Mass: 2045.62
• IUPAC Name: tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• SMILES: C[C@@H](O)c1cccnc1Cl.Cc1nc(-c2cnn(C)c2C(=O)O)ncc1OS(C)(=O)=O.Cc1nc(-c2cnn(C)c2C(=O)OC(C)(C)C)ncc1O.Cc1nc(-c2cnn(C)c2C(=O)OC(C)(C)C)ncc1OS(C)(=O)=O.Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ncc1OS(C)(=O)=O.Cc1nc(Cl)ncc1O.Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H19ClN6O5S.C15H25BN2O4.C15H20N4O5S.C14H18N4O3.C11H12N4O5S.C7H8ClNO.C5H5ClN2O/c1-10-14(30-31(4,27)28)9-21-16(23-10)13-8-22-25(3)17(13)24-18(26)29-11(2)12-6-5-7-20-15(12)19;1-13(2,3)20-12(19)11-10(9-17-18(11)8)16-21-14(4,5)15(6,7)22-16;1-9-11(24-25(6,21)22)8-16-13(18-9)10-7-17-19(5)12(10)14(20)23-15(2,3)4;1-8-10(19)7-15-12(17-8)9-6-16-18(5)11(9)13(20)21-14(2,3)4;1-6-8(20-21(3,18)19)5-12-10(14-6)7-4-13-15(2)9(7)11(16)17;1-5(10)6-3-2-4-9-7(6)8;1-3-4(9)2-7-5(6)8-3/h5-9,11H,1-4H3,(H,24,26);9H,1-8H3;7-8H,1-6H3;6-7,19H,1-5H3;4-5H,1-3H3,(H,16,17);2-5,10H,1H3;2,9H,1H3/t11-;;;;;5-;/m1....1./s1
• InChIKey: ZLAWDMJHRCTFHJ-XLKSCDPUSA-N
• XLogP: 11.04
• TPSA: 607.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.30
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The IUPAC name of tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (CID 167708276) is tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is C[C@@H](O)c1cccnc1Cl.Cc1nc(-c2cnn(C)c2C(=O)O)ncc1OS(C)(=O)=O.Cc1nc(-c2cnn(C)c2C(=O)OC(C)(C)C)ncc1O.Cc1nc(-c2cnn(C)c2C(=O)OC(C)(C)C)ncc1OS(C)(=O)=O.Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ncc1OS(C)(=O)=O.Cc1nc(Cl)ncc1O.Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is ZLAWDMJHRCTFHJ-XLKSCDPUSA-N. The full InChI is InChI=1S/C18H19ClN6O5S.C15H25BN2O4.C15H20N4O5S.C14H18N4O3.C11H12N4O5S.C7H8ClNO.C5H5ClN2O/c1-10-14(30-31(4,27)28)9-21-16(23-10)13-8-22-25(3)17(13)24-18(26)29-11(2)12-6-5-7-20-15(12)19;1-13(2,3)20-12(19)11-10(9-17-18(11)8)16-21-14(4,5)15(6,7)22-16;1-9-11(24-25(6,21)22)8-16-13(18-9)10-7-17-19(5)12(10)14(20)23-15(2,3)4;1-8-10(19)7-15-12(17-8)9-6-16-18(5)11(9)13(20)21-14(2,3)4;1-6-8(20-21(3,18)19)5-12-10(14-6)7-4-13-15(2)9(7)11(16)17;1-5(10)6-3-2-4-9-7(6)8;1-3-4(9)2-7-5(6)8-3/h5-9,11H,1-4H3,(H,24,26);9H,1-8H3;7-8H,1-6H3;6-7,19H,1-5H3;4-5H,1-3H3,(H,16,17);2-5,10H,1H3;2,9H,1H3/t11-;;;;;5-;/m1....1./s1.

What are the key properties of tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 2048.30 g/mol, XLogP of 11.04, 19 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-hydroxy-4-methylpyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate;2-chloro-4-methylpyrimidin-5-ol;(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] methanesulfonate;1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).