tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C128H151BF12I2N16O5 — CID 158509447

About tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158509447) has the molecular formula C128H151BF12I2N16O5 and a molecular weight of 2486.32 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158509447
• Molecular Formula: C128H151BF12I2N16O5
• Molecular Weight: 2486.32 g/mol
• Exact Mass: 2485.00
• IUPAC Name: tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(N)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(C(=O)OC(C)(C)C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1N
• InChI: InChI=1S/C34H37F4N5O.C33H36F4N4.C26H29F3IN3.C22H30IN3O2.C13H19BFNO2/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-15-20(4)28(16-27(25)35)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38;1-7-21-10-9-11-22(8-2)29(21)41-30(25-15-20(4)28(38)16-27(25)34)26-18-40(32(5,6)31(26)39-41)17-23-12-13-24(14-19(23)3)33(35,36)37;1-6-17-9-8-10-18(7-2)22(17)33-24(30)21-15-32(25(4,5)23(21)31-33)14-19-11-12-20(13-16(19)3)26(27,28)29;1-8-14-11-10-12-15(9-2)17(14)26-19(23)16-13-25(20(27)28-21(3,4)5)22(6,7)18(16)24-26;1-8-6-9(10(15)7-11(8)16)14-17-12(2,3)13(4,5)18-14/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44);9-16H,7-8,17-18,38H2,1-6H3;8-13H,6-7,14-15H2,1-5H3;10-12H,8-9,13H2,1-7H3;6-7H,16H2,1-5H3
• InChIKey: HKWGOTNLYUSMGZ-UHFFFAOYSA-N
• XLogP: 31.24
• TPSA: 236.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.32
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158509447) is tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(N)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(C(=O)OC(C)(C)C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1I)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1N.

What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is HKWGOTNLYUSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N5O.C33H36F4N4.C26H29F3IN3.C22H30IN3O2.C13H19BFNO2/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-15-20(4)28(16-27(25)35)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38;1-7-21-10-9-11-22(8-2)29(21)41-30(25-15-20(4)28(38)16-27(25)34)26-18-40(32(5,6)31(26)39-41)17-23-12-13-24(14-19(23)3)33(35,36)37;1-6-17-9-8-10-18(7-2)22(17)33-24(30)21-15-32(25(4,5)23(21)31-33)14-19-11-12-20(13-16(19)3)26(27,28)29;1-8-14-11-10-12-15(9-2)17(14)26-19(23)16-13-25(20(27)28-21(3,4)5)22(6,7)18(16)24-26;1-8-6-9(10(15)7-11(8)16)14-17-12(2,3)13(4,5)18-14/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44);9-16H,7-8,17-18,38H2,1-6H3;8-13H,6-7,14-15H2,1-5H3;10-12H,8-9,13H2,1-7H3;6-7H,16H2,1-5H3.

What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 2486.32 g/mol, XLogP of 31.24, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylaniline;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;2-(2,6-diethylphenyl)-3-iodo-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazole;5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158509447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).