tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate

C110H119N15O14 — CID 167656653

About tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate

tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate (PubChem CID 167656653) has the molecular formula C110H119N15O14 and a molecular weight of 1875.25 g/mol. Its IUPAC name is tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
• PubChem CID: 167656653
• Molecular Formula: C110H119N15O14
• Molecular Weight: 1875.25 g/mol
• Exact Mass: 1873.91
• IUPAC Name: tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(Cn2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C(=O)OC(C)(C)C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CNC3)c1
• InChI: InChI=1S/C26H29N3O4.2C22H23N3O2.C21H21N3O2.C19H23N3O4/c1-17-9-6-7-12-20(17)23-21-15-28(25(31)33-26(2,3)4)16-22(21)27-29(23)14-18-10-8-11-19(13-18)24(30)32-5;2*1-15-7-4-5-10-18(15)21-19-13-24(2)14-20(19)23-25(21)12-16-8-6-9-17(11-16)22(26)27-3;1-14-6-3-4-9-17(14)20-18-11-22-12-19(18)23-24(20)13-15-7-5-8-16(10-15)21(25)26-2;1-19(2,3)26-18(24)21-10-15-11-22(20-16(15)12-21)9-13-6-5-7-14(8-13)17(23)25-4/h6-13H,14-16H2,1-5H3;2*4-11H,12-14H2,1-3H3;3-10,22H,11-13H2,1-2H3;5-8,11H,9-10,12H2,1-4H3
• InChIKey: RIYRFKQMSIJLLE-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 298.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.25
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?

The IUPAC name of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate (CID 167656653) is tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate.

What is the SMILES notation for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?

The canonical SMILES for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C(=O)OC(C)(C)C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CN(C)C3)c1.COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2C)CNC3)c1.

What is the InChIKey of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?

The InChIKey is RIYRFKQMSIJLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4.2C22H23N3O2.C21H21N3O2.C19H23N3O4/c1-17-9-6-7-12-20(17)23-21-15-28(25(31)33-26(2,3)4)16-22(21)27-29(23)14-18-10-8-11-19(13-18)24(30)32-5;2*1-15-7-4-5-10-18(15)21-19-13-24(2)14-20(19)23-25(21)12-16-8-6-9-17(11-16)22(26)27-3;1-14-6-3-4-9-17(14)20-18-11-22-12-19(18)23-24(20)13-15-7-5-8-16(10-15)21(25)26-2;1-19(2,3)26-18(24)21-10-15-11-22(20-16(15)12-21)9-13-6-5-7-14(8-13)17(23)25-4/h6-13H,14-16H2,1-5H3;2*4-11H,12-14H2,1-3H3;3-10,22H,11-13H2,1-2H3;5-8,11H,9-10,12H2,1-4H3.

What are the key properties of tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?

tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate has a molecular weight of 1875.25 g/mol, XLogP of 18.49, 19 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 167656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).