tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

C61H67Cl2F2N19O19S3 — CID 167586121

About tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (PubChem CID 167586121) has the molecular formula C61H67Cl2F2N19O19S3 and a molecular weight of 1575.42 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 167586121
• Molecular Formula: C61H67Cl2F2N19O19S3
• Molecular Weight: 1575.42 g/mol
• Exact Mass: 1573.34
• IUPAC Name: tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• SMILES: C[C@@H](O)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1Cl.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H16ClFN6O5S.C14H18N4O5S.C13H16N4O3.C10H10N4O5S.C7H7ClFNO/c1-9(12-4-10(19)5-20-14(12)18)29-17(26)24-16-13(8-23-25(16)2)15-21-6-11(7-22-15)30-31(3,27)28;1-14(2,3)22-13(19)11-10(8-17-18(11)4)12-15-6-9(7-16-12)23-24(5,20)21;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18;1-4(11)6-2-5(9)3-10-7(6)8/h4-9H,1-3H3,(H,24,26);6-8H,1-5H3;5-7,18H,1-4H3;3-5H,1-2H3,(H,15,16);2-4,11H,1H3/t9-;;;;4-/m1...1/s1
• InChIKey: HVCYKDSWGPRTNA-ZWKJGFCQSA-N
• XLogP: 7.26
• TPSA: 498.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.42
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (CID 167586121) is tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

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

The canonical SMILES for tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is C[C@@H](O)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1Cl.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is HVCYKDSWGPRTNA-ZWKJGFCQSA-N. The full InChI is InChI=1S/C17H16ClFN6O5S.C14H18N4O5S.C13H16N4O3.C10H10N4O5S.C7H7ClFNO/c1-9(12-4-10(19)5-20-14(12)18)29-17(26)24-16-13(8-23-25(16)2)15-21-6-11(7-22-15)30-31(3,27)28;1-14(2,3)22-13(19)11-10(8-17-18(11)4)12-15-6-9(7-16-12)23-24(5,20)21;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18;1-4(11)6-2-5(9)3-10-7(6)8/h4-9H,1-3H3,(H,24,26);6-8H,1-5H3;5-7,18H,1-4H3;3-5H,1-2H3,(H,15,16);2-4,11H,1H3/t9-;;;;4-/m1...1/s1.

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

tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 1575.42 g/mol, XLogP of 7.26, 17 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167586121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).