3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C131H178BBr2Cl4IN18O23 — CID 160729040

About 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160729040) has the molecular formula C131H178BBr2Cl4IN18O23 and a molecular weight of 2812.30 g/mol. Its IUPAC name is 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160729040
• Molecular Formula: C131H178BBr2Cl4IN18O23
• Molecular Weight: 2812.30 g/mol
• Exact Mass: 2806.96
• IUPAC Name: 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CCOC(=O)C=C(C)C(Cl)Cl.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(CC2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(Cl)c1C.CI.O=Cc1[nH]ccc1Br
• InChI: InChI=1S/C31H43N5O5.C31H42N4O5.C20H22ClN3O3.C14H23BN2O3.C12H11BrClNO2.C10H20N2O2.C7H10Cl2O2.C5H4BrNO.CH3I/c1-7-39-29(37)24-20-26-23(25-11-15-32-36(25)27-10-8-9-19-40-27)14-18-35(26)28(21(24)2)33(6)22-12-16-34(17-13-22)30(38)41-31(3,4)5;1-6-38-29(36)24-20-27-23(25-10-14-32-35(25)28-9-7-8-18-39-28)13-17-34(27)26(21(24)2)19-22-11-15-33(16-12-22)30(37)40-31(3,4)5;1-3-26-20(25)15-12-17-14(8-10-23(17)19(21)13(15)2)16-7-9-22-24(16)18-6-4-5-11-27-18;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-3-17-12(16)8-6-10-9(13)4-5-15(10)11(14)7(8)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-3-11-6(10)4-5(2)7(8)9;6-4-1-2-7-5(4)3-8;1-2/h11,14-15,18,20,22,27H,7-10,12-13,16-17,19H2,1-6H3;10,13-14,17,20,22,28H,6-9,11-12,15-16,18-19H2,1-5H3;7-10,12,18H,3-6,11H2,1-2H3;8-9,12H,5-7,10H2,1-4H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;4,7H,3H2,1-2H3;1-3,7H;1H3
• InChIKey: RUBXIZKFVSGIDS-UHFFFAOYSA-N
• XLogP: 28.65
• TPSA: 426.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2812.30
LogP ≤ 5	28.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160729040) is 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OC(=O)N1CCC(N)CC1.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.CCOC(=O)C=C(C)C(Cl)Cl.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(CC2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(Br)ccn2c(Cl)c1C.CI.O=Cc1[nH]ccc1Br.

What is the InChIKey of 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is RUBXIZKFVSGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5.C31H42N4O5.C20H22ClN3O3.C14H23BN2O3.C12H11BrClNO2.C10H20N2O2.C7H10Cl2O2.C5H4BrNO.CH3I/c1-7-39-29(37)24-20-26-23(25-11-15-32-36(25)27-10-8-9-19-40-27)14-18-35(26)28(21(24)2)33(6)22-12-16-34(17-13-22)30(38)41-31(3,4)5;1-6-38-29(36)24-20-27-23(25-10-14-32-35(25)28-9-7-8-18-39-28)13-17-34(27)26(21(24)2)19-22-11-15-33(16-12-22)30(37)40-31(3,4)5;1-3-26-20(25)15-12-17-14(8-10-23(17)19(21)13(15)2)16-7-9-22-24(16)18-6-4-5-11-27-18;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;1-3-17-12(16)8-6-10-9(13)4-5-15(10)11(14)7(8)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-3-11-6(10)4-5(2)7(8)9;6-4-1-2-7-5(4)3-8;1-2/h11,14-15,18,20,22,27H,7-10,12-13,16-17,19H2,1-6H3;10,13-14,17,20,22,28H,6-9,11-12,15-16,18-19H2,1-5H3;7-10,12,18H,3-6,11H2,1-2H3;8-9,12H,5-7,10H2,1-4H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;4,7H,3H2,1-2H3;1-3,7H;1H3.

What are the key properties of 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 2812.30 g/mol, XLogP of 28.65, 24 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 1-bromo-5-chloro-6-methylindolizine-7-carboxylate;ethyl 5-chloro-6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 4,4-dichloro-3-methylbut-2-enoate;ethyl 6-methyl-5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;ethyl 6-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1-[2-(oxan-2-yl)pyrazol-3-yl]indolizine-7-carboxylate;iodomethane;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).