1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C118H130BBrClN25O13 — CID 159385565

About 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 159385565) has the molecular formula C118H130BBrClN25O13 and a molecular weight of 2232.67 g/mol. Its IUPAC name is 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 159385565
• Molecular Formula: C118H130BBrClN25O13
• Molecular Weight: 2232.67 g/mol
• Exact Mass: 2229.92
• IUPAC Name: 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(Cl)nc12.CC(C)(C)OC(=O)n1nc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCCCBr.CCCCn1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)OCC)c3n2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12
• InChI: InChI=1S/C29H30N6O4.C28H30N6O2.C24H22N6O2.C17H24BN3O4.C16H15ClN4O.C4H9Br/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;1-4-6-15-33-19-23(21-13-10-14-29-26(21)33)24-16-25(32(3)18-20-11-8-7-9-12-20)34-27(31-24)22(17-30-34)28(35)36-5-2;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-15(2,3)23-14(22)21-13-11(9-8-10-19-13)12(20-21)18-24-16(4,5)17(6,7)25-18;1-11(22)13-9-18-21-15(8-14(17)19-16(13)21)20(2)10-12-6-4-3-5-7-12;1-2-3-4-5/h7-16,18H,6,17H2,1-5H3;7-14,16-17,19H,4-6,15,18H2,1-3H3;4-14H,3,15H2,1-2H3,(H,25,26);8-10H,1-7H3;3-9H,10H2,1-2H3;2-4H2,1H3
• InChIKey: LLLHKSYTHSJECI-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 395.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.67
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 159385565) is 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(Cl)nc12.CC(C)(C)OC(=O)n1nc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCCCBr.CCCCn1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)OCC)c3n2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.

What is the InChIKey of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is LLLHKSYTHSJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C28H30N6O2.C24H22N6O2.C17H24BN3O4.C16H15ClN4O.C4H9Br/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;1-4-6-15-33-19-23(21-13-10-14-29-26(21)33)24-16-25(32(3)18-20-11-8-7-9-12-20)34-27(31-24)22(17-30-34)28(35)36-5-2;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-15(2,3)23-14(22)21-13-11(9-8-10-19-13)12(20-21)18-24-16(4,5)17(6,7)25-18;1-11(22)13-9-18-21-15(8-14(17)19-16(13)21)20(2)10-12-6-4-3-5-7-12;1-2-3-4-5/h7-16,18H,6,17H2,1-5H3;7-14,16-17,19H,4-6,15,18H2,1-3H3;4-14H,3,15H2,1-2H3,(H,25,26);8-10H,1-7H3;3-9H,10H2,1-2H3;2-4H2,1H3.

What are the key properties of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 2232.67 g/mol, XLogP of 22.70, 28 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]ethanone;1-bromobutane;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 159385565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).