benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C89H67Br5ClF2N27O15S+2 — CID 160966116

About benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 160966116) has the molecular formula C89H67Br5ClF2N27O15S+2 and a molecular weight of 2259.72 g/mol. Its IUPAC name is benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• PubChem CID: 160966116
• Molecular Formula: C89H67Br5ClF2N27O15S+2
• Molecular Weight: 2259.72 g/mol
• Exact Mass: 2253.06
• IUPAC Name: benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• SMILES: O=C(Nc1cc(-c2ccccc2F)nc2c(Br)cnn12)OCc1cc[n+](O)cc1.O=C(Nc1cc(-c2ccco2)nc2c(Br)cnn12)Oc1cccnc1.O=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(Br)cnn12)Oc1cccnc1.O=C(Nc1cc(Cl)nc2c(Br)cnn12)Oc1cccnc1.O=S(=O)(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
• InChI: InChI=1S/C25H23BrN6O4.C19H13BrFN5O3.C17H12BrFN6O3S.C16H10BrN5O3.C12H7BrClN5O2/c26-20-15-28-32-22(30-24(33)36-19-7-4-10-27-14-19)13-21(29-23(20)32)18-8-11-31(12-9-18)25(34)35-16-17-5-2-1-3-6-17;20-14-10-22-26-17(24-19(27)29-11-12-5-7-25(28)8-6-12)9-16(23-18(14)26)13-3-1-2-4-15(13)21;18-13-10-20-25-16(23-29(27,28)22-11-5-7-24(26)8-6-11)9-15(21-17(13)25)12-3-1-2-4-14(12)19;17-11-9-19-22-14(21-16(23)25-10-3-1-5-18-8-10)7-12(20-15(11)22)13-4-2-6-24-13;13-8-6-16-19-10(4-9(14)17-11(8)19)18-12(20)21-7-2-1-3-15-5-7/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,33);1-10H,11H2,(H-,22,23,24,27,28);1-10,26H,(H,20,21,23);1-9H,(H,21,23);1-6H,(H,18,20)/p+2
• InChIKey: IWBJHHZDTQMDEX-UHFFFAOYSA-P
• XLogP: 18.09
• TPSA: 492.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.72
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The IUPAC name of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 160966116) is benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

What is the SMILES notation for benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The canonical SMILES for benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is O=C(Nc1cc(-c2ccccc2F)nc2c(Br)cnn12)OCc1cc[n+](O)cc1.O=C(Nc1cc(-c2ccco2)nc2c(Br)cnn12)Oc1cccnc1.O=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(Br)cnn12)Oc1cccnc1.O=C(Nc1cc(Cl)nc2c(Br)cnn12)Oc1cccnc1.O=S(=O)(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.

What is the InChIKey of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The InChIKey is IWBJHHZDTQMDEX-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H23BrN6O4.C19H13BrFN5O3.C17H12BrFN6O3S.C16H10BrN5O3.C12H7BrClN5O2/c26-20-15-28-32-22(30-24(33)36-19-7-4-10-27-14-19)13-21(29-23(20)32)18-8-11-31(12-9-18)25(34)35-16-17-5-2-1-3-6-17;20-14-10-22-26-17(24-19(27)29-11-12-5-7-25(28)8-6-12)9-16(23-18(14)26)13-3-1-2-4-15(13)21;18-13-10-20-25-16(23-29(27,28)22-11-5-7-24(26)8-6-11)9-15(21-17(13)25)12-3-1-2-4-14(12)19;17-11-9-19-22-14(21-16(23)25-10-3-1-5-18-8-10)7-12(20-15(11)22)13-4-2-6-24-13;13-8-6-16-19-10(4-9(14)17-11(8)19)18-12(20)21-7-2-1-3-15-5-7/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,33);1-10H,11H2,(H-,22,23,24,27,28);1-10,26H,(H,20,21,23);1-9H,(H,21,23);1-6H,(H,18,20)/p+2.

What are the key properties of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 2259.72 g/mol, XLogP of 18.09, 19 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;(1-hydroxypyridin-1-ium-4-yl)methyl N-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;pyridin-3-yl N-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)carbamate;pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 160966116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).