tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)

C62H71Cl2N19O21S4 — CID 167650988

About tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)

tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid) (PubChem CID 167650988) has the molecular formula C62H71Cl2N19O21S4 and a molecular weight of 1617.54 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid).

Molecular Properties

• Compound Name: tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)
• PubChem CID: 167650988
• Molecular Formula: C62H71Cl2N19O21S4
• Molecular Weight: 1617.54 g/mol
• Exact Mass: 1615.33
• IUPAC Name: tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(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)O)ncc1OS(C)(=O)=O.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
• InChI: InChI=1S/C18H19ClN6O5S.C15H20N4O5S.2C11H12N4O5S.C7H8ClNO/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;1-9-11(24-25(6,21)22)8-16-13(18-9)10-7-17-19(5)12(10)14(20)23-15(2,3)4;2*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/h5-9,11H,1-4H3,(H,24,26);7-8H,1-6H3;2*4-5H,1-3H3,(H,16,17);2-5,10H,1H3/t11-;;;;5-/m1...1/s1
• InChIKey: QORGIGVNJQEJBU-PBCADAAUSA-N
• XLogP: 6.59
• TPSA: 533.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'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 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)?

The IUPAC name of tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid) (CID 167650988) is tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid).

What is the SMILES notation for tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)?

The canonical SMILES for tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(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)O)ncc1OS(C)(=O)=O.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.

What is the InChIKey of tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)?

The InChIKey is QORGIGVNJQEJBU-PBCADAAUSA-N. The full InChI is InChI=1S/C18H19ClN6O5S.C15H20N4O5S.2C11H12N4O5S.C7H8ClNO/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;1-9-11(24-25(6,21)22)8-16-13(18-9)10-7-17-19(5)12(10)14(20)23-15(2,3)4;2*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/h5-9,11H,1-4H3,(H,24,26);7-8H,1-6H3;2*4-5H,1-3H3,(H,16,17);2-5,10H,1H3/t11-;;;;5-/m1...1/s1.

What are the key properties of tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid)?

tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid) has a molecular weight of 1617.54 g/mol, XLogP of 6.59, 19 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylate;(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;bis(1-methyl-4-(4-methyl-5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid) is sourced from PubChem (CID 167650988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).