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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

C69H89N7O15 — CID 165039827

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (PubChem CID 165039827) has the molecular formula C69H89N7O15 and a molecular weight of 1256.50 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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
• PubChem CID: 165039827
• Molecular Formula: C69H89N7O15
• Molecular Weight: 1256.50 g/mol
• Exact Mass: 1255.64
• 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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
• SMILES: CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)OC(C)(C)C)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
• InChI: InChI=1S/C24H30N4O5.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;1-16(2,3)22-15(20)18(4)17(10-11-17)13-8-6-12(7-9-13)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;6-9H,10-11H2,1-5H3;5-8H,9-10H2,1-4H3,(H,17,19);3-6,13H,7-8H2,1-2H3
• InChIKey: NYFITEXWMBFZEU-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 252.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.50
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (CID 165039827) 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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)OC(C)(C)C)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.

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?

The InChIKey is NYFITEXWMBFZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5.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;1-16(2,3)22-15(20)18(4)17(10-11-17)13-8-6-12(7-9-13)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;6-9H,10-11H2,1-5H3;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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?

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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate has a molecular weight of 1256.50 g/mol, XLogP of 11.18, 13 rotatable bonds, 2 hydrogen bond donors, and 18 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 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is sourced from PubChem (CID 165039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).