tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate

C67H75F2N19O19S3 — CID 167686050

IUPACtert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate
SMILESC[C@@H](O)c1cccnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(=O)(=O)C3CC3)cn2)cnn1C)c1cccnc1F.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)O.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19FN6O5S.C16H20N4O5S.C13H16N4O3.C12H12N4O5S.C7H8FNO/c1-11(14-4-3-7-21-16(14)20)30-19(27)25-18-15(10-24-26(18)2)17-22-8-12(9-23-17)31-32(28,29)13-5-6-13;1-16(2,3)24-15(21)13-12(9-19-20(13)4)14-17-7-10(8-18-14)25-26(22,23)11-5-6-11;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-16-10(12(17)18)9(6-15-16)11-13-4-7(5-14-11)21-22(19,20)8-2-3-8;1-5(10)6-3-2-4-9-7(6)8/h3-4,7-11,13H,5-6H2,1-2H3,(H,25,27);7-9,11H,5-6H2,1-4H3;5-7,18H,1-4H3;4-6,8H,2-3H2,1H3,(H,17,18);2-5,10H,1H3/t11-;;;;5-/m1...1/s1
InChIKeyWFTPUIHMAVHFOV-PBCADAAUSA-N
MW1584.65 g/mol
LogP7.55
Rot. Bonds20

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

tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate (PubChem CID 167686050) has the molecular formula C67H75F2N19O19S3 and a molecular weight of 1584.65 g/mol. Its IUPAC name is tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate
PubChem CID167686050
Molecular FormulaC67H75F2N19O19S3
Molecular Weight1584.65 g/mol
Exact Mass1583.46
IUPAC Nametert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate
SMILESC[C@@H](O)c1cccnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(=O)(=O)C3CC3)cn2)cnn1C)c1cccnc1F.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)O.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19FN6O5S.C16H20N4O5S.C13H16N4O3.C12H12N4O5S.C7H8FNO/c1-11(14-4-3-7-21-16(14)20)30-19(27)25-18-15(10-24-26(18)2)17-22-8-12(9-23-17)31-32(28,29)13-5-6-13;1-16(2,3)24-15(21)13-12(9-19-20(13)4)14-17-7-10(8-18-14)25-26(22,23)11-5-6-11;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-16-10(12(17)18)9(6-15-16)11-13-4-7(5-14-11)21-22(19,20)8-2-3-8;1-5(10)6-3-2-4-9-7(6)8/h3-4,7-11,13H,5-6H2,1-2H3,(H,25,27);7-9,11H,5-6H2,1-4H3;5-7,18H,1-4H3;4-6,8H,2-3H2,1H3,(H,17,18);2-5,10H,1H3/t11-;;;;5-/m1...1/s1
InChIKeyWFTPUIHMAVHFOV-PBCADAAUSA-N
XLogP7.55
TPSA498.98 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.65
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

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'}

Analyze tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
CID 167606803
2-bromopyrimidin-5-ol;tert-butyl 4-(5-ethylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-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]-4-methylpyrimidin-5-yl] ethanesulfonate;4-(5-ethylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 167609002
(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-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 167614418
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
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
(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
CID 167710959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The IUPAC name of tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate (CID 167686050) is tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate.
What is the SMILES notation for tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The canonical SMILES for tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate is C[C@@H](O)c1cccnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(=O)(=O)C3CC3)cn2)cnn1C)c1cccnc1F.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)O.Cn1ncc(-c2ncc(OS(=O)(=O)C3CC3)cn2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The InChIKey is WFTPUIHMAVHFOV-PBCADAAUSA-N. The full InChI is InChI=1S/C19H19FN6O5S.C16H20N4O5S.C13H16N4O3.C12H12N4O5S.C7H8FNO/c1-11(14-4-3-7-21-16(14)20)30-19(27)25-18-15(10-24-26(18)2)17-22-8-12(9-23-17)31-32(28,29)13-5-6-13;1-16(2,3)24-15(21)13-12(9-19-20(13)4)14-17-7-10(8-18-14)25-26(22,23)11-5-6-11;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-16-10(12(17)18)9(6-15-16)11-13-4-7(5-14-11)21-22(19,20)8-2-3-8;1-5(10)6-3-2-4-9-7(6)8/h3-4,7-11,13H,5-6H2,1-2H3,(H,25,27);7-9,11H,5-6H2,1-4H3;5-7,18H,1-4H3;4-6,8H,2-3H2,1H3,(H,17,18);2-5,10H,1H3/t11-;;;;5-/m1...1/s1.
What are the key properties of tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate?
tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate has a molecular weight of 1584.65 g/mol, XLogP of 7.55, 20 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;tert-butyl 4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylate;4-(5-cyclopropylsulfonyloxypyrimidin-2-yl)-1-methylpyrazole-5-carboxylic acid;(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] cyclopropanesulfonate is sourced from PubChem (CID 167686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).