Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
C92H117N11O20 — CID 164948455
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ccc(C(=O)O)cc2)CC1.CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1cccc(C2(N(C)C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H30N4O5.C23H28N4O5.C17H23NO4.C16H21NO4.C12H15NO2/c1-23(2,3)33-22(31)27-12-13-28-19(15-27)18(14-25-28)20(29)26(4)24(10-11-24)17-8-6-16(7-9-17)21(30)32-5;1-22(2,3)32-21(31)26-11-12-27-18(14-26)17(13-24-27)19(28)25(4)23(9-10-23)16-7-5-15(6-8-16)20(29)30;1-16(2,3)22-15(20)18(4)17(9-10-17)13-8-6-7-12(11-13)14(19)21-5;1-15(2,3)21-14(19)17-16(9-10-16)12-7-5-11(6-8-12)13(18)20-4;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h6-9,14H,10-13,15H2,1-5H3;5-8,13H,9-12,14H2,1-4H3,(H,29,30);6-8,11H,9-10H2,1-5H3;5-8H,9-10H2,1-4H3,(H,17,19);3-6,13H,7-8H2,1-2H3
InChIKeyAEUQAPCYLMYORW-UHFFFAOYSA-N
MW1697.00 g/mol
LogP14.27
Rot. Bonds17
About Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 164948455) has the molecular formula C92H117N11O20 and a molecular weight of 1697.00 g/mol. Its IUPAC name is tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid.
Molecular Properties
| Compound Name | Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid |
|---|---|
| PubChem CID | 164948455 |
| Molecular Formula | C92H117N11O20 |
| Molecular Weight | 1697.00 g/mol |
| Exact Mass | 1695.85 |
| IUPAC Name | tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid |
| SMILES | CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ccc(C(=O)O)cc2)CC1.CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1cccc(C2(N(C)C(=O)OC(C)(C)C)CC2)c1 |
| InChI | InChI=1S/C24H30N4O5.C23H28N4O5.C17H23NO4.C16H21NO4.C12H15NO2/c1-23(2,3)33-22(31)27-12-13-28-19(15-27)18(14-25-28)20(29)26(4)24(10-11-24)17-8-6-16(7-9-17)21(30)32-5;1-22(2,3)32-21(31)26-11-12-27-18(14-26)17(13-24-27)19(28)25(4)23(9-10-23)16-7-5-15(6-8-16)20(29)30;1-16(2,3)22-15(20)18(4)17(9-10-17)13-8-6-7-12(11-13)14(19)21-5;1-15(2,3)21-14(19)17-16(9-10-16)12-7-5-11(6-8-12)13(18)20-4;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h6-9,14H,10-13,15H2,1-5H3;5-8,13H,9-12,14H2,1-4H3,(H,29,30);6-8,11H,9-10H2,1-5H3;5-8H,9-10H2,1-4H3,(H,17,19);3-6,13H,7-8H2,1-2H3 |
| InChIKey | AEUQAPCYLMYORW-UHFFFAOYSA-N |
| XLogP | 14.27 |
| TPSA | 357.74 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1697.00 |
| LogP ≤ 5 | 14.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 164948455) is tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid is CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ccc(C(=O)O)cc2)CC1.CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.COC(=O)c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1cccc(C2(N(C)C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is AEUQAPCYLMYORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5.C23H28N4O5.C17H23NO4.C16H21NO4.C12H15NO2/c1-23(2,3)33-22(31)27-12-13-28-19(15-27)18(14-25-28)20(29)26(4)24(10-11-24)17-8-6-16(7-9-17)21(30)32-5;1-22(2,3)32-21(31)26-11-12-27-18(14-26)17(13-24-27)19(28)25(4)23(9-10-23)16-7-5-15(6-8-16)20(29)30;1-16(2,3)22-15(20)18(4)17(9-10-17)13-8-6-7-12(11-13)14(19)21-5;1-15(2,3)21-14(19)17-16(9-10-16)12-7-5-11(6-8-12)13(18)20-4;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h6-9,14H,10-13,15H2,1-5H3;5-8,13H,9-12,14H2,1-4H3,(H,29,30);6-8,11H,9-10H2,1-5H3;5-8H,9-10H2,1-4H3,(H,17,19);3-6,13H,7-8H2,1-2H3.
What are the key properties of Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 1697.00 g/mol, XLogP of 14.27, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate;4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 164948455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164948455 — identifiers, structure, computed properties (public domain)
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