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

C84H103BBrCl2F2N23O24S3 — CID 167609002

About 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

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 (PubChem CID 167609002) has the molecular formula C84H103BBrCl2F2N23O24S3 and a molecular weight of 2114.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167609002
• Molecular Formula: C84H103BBrCl2F2N23O24S3
• Molecular Weight: 2114.70 g/mol
• Exact Mass: 2111.53
• IUPAC Name: 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
• SMILES: CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2C(=O)O)nc1.CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2C(=O)OC(C)(C)C)nc1.CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1C.C[C@@H](O)c1cc(F)cnc1Cl.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)OC(C)(C)C.Oc1cnc(Br)nc1
• InChI: InChI=1S/C19H20ClFN6O5S.C15H25BN2O4.C15H20N4O5S.C13H16N4O3.C11H12N4O5S.C7H7ClFNO.C4H3BrN2O/c1-5-33(29,30)32-15-9-23-17(25-10(15)2)14-8-24-27(4)18(14)26-19(28)31-11(3)13-6-12(21)7-22-16(13)20;1-13(2,3)20-12(19)11-10(9-17-18(11)8)16-21-14(4,5)15(6,7)22-16;1-6-25(21,22)24-10-7-16-13(17-8-10)11-9-18-19(5)12(11)14(20)23-15(2,3)4;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-3-21(18,19)20-7-4-12-10(13-5-7)8-6-14-15(2)9(8)11(16)17;1-4(11)6-2-5(9)3-10-7(6)8;5-4-6-1-3(8)2-7-4/h6-9,11H,5H2,1-4H3,(H,26,28);9H,1-8H3;7-9H,6H2,1-5H3;5-7,18H,1-4H3;4-6H,3H2,1-2H3,(H,16,17);2-4,11H,1H3;1-2,8H/t11-;;;;;4-;/m1....1./s1
• InChIKey: KTYFFOQOZZTVIN-YLGCOICSSA-N
• XLogP: 11.36
• TPSA: 607.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.70
LogP ≤ 5	11.36
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2C(=O)O)nc1.CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2C(=O)OC(C)(C)C)nc1.CCS(=O)(=O)Oc1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2Cl)nc1C.C[C@@H](O)c1cc(F)cnc1Cl.Cn1ncc(-c2ncc(O)cn2)c1C(=O)OC(C)(C)C.Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)OC(C)(C)C.Oc1cnc(Br)nc1.

What is the InChIKey of 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?

The InChIKey is KTYFFOQOZZTVIN-YLGCOICSSA-N. The full InChI is InChI=1S/C19H20ClFN6O5S.C15H25BN2O4.C15H20N4O5S.C13H16N4O3.C11H12N4O5S.C7H7ClFNO.C4H3BrN2O/c1-5-33(29,30)32-15-9-23-17(25-10(15)2)14-8-24-27(4)18(14)26-19(28)31-11(3)13-6-12(21)7-22-16(13)20;1-13(2,3)20-12(19)11-10(9-17-18(11)8)16-21-14(4,5)15(6,7)22-16;1-6-25(21,22)24-10-7-16-13(17-8-10)11-9-18-19(5)12(11)14(20)23-15(2,3)4;1-13(2,3)20-12(19)10-9(7-16-17(10)4)11-14-5-8(18)6-15-11;1-3-21(18,19)20-7-4-12-10(13-5-7)8-6-14-15(2)9(8)11(16)17;1-4(11)6-2-5(9)3-10-7(6)8;5-4-6-1-3(8)2-7-4/h6-9,11H,5H2,1-4H3,(H,26,28);9H,1-8H3;7-9H,6H2,1-5H3;5-7,18H,1-4H3;4-6H,3H2,1-2H3,(H,16,17);2-4,11H,1H3;1-2,8H/t11-;;;;;4-;/m1....1./s1.

What are the key properties of 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?

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 has a molecular weight of 2114.70 g/mol, XLogP of 11.36, 22 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).