1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid

C114H144Br3N13O20 — CID 164949355

About 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 164949355) has the molecular formula C114H144Br3N13O20 and a molecular weight of 2256.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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: 164949355
• Molecular Formula: C114H144Br3N13O20
• Molecular Weight: 2256.19 g/mol
• Exact Mass: 2251.82
• IUPAC Name: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)NC1(c2cccc(Br)c2)CC1.CN(C(=O)OC(C)(C)C)C1(c2cccc(Br)c2)CC1.CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2cccc(C(=O)O)c2)CC1.CNC1(c2cccc(C(=O)OC)c2)CC1.COC(=O)c1cccc(C2(N(C)C(=O)OC(C)(C)C)CC2)c1.COC(=O)c1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)c1.NC1(c2cccc(Br)c2)CC1
• InChI: InChI=1S/C24H30N4O5.C23H28N4O5.C17H23NO4.C15H20BrNO2.C14H18BrNO2.C12H15NO2.C9H10BrN/c1-23(2,3)33-22(31)27-11-12-28-19(15-27)18(14-25-28)20(29)26(4)24(9-10-24)17-8-6-7-16(13-17)21(30)32-5;1-22(2,3)32-21(31)26-10-11-27-18(14-26)17(13-24-27)19(28)25(4)23(8-9-23)16-7-5-6-15(12-16)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;1-14(2,3)19-13(18)17(4)15(8-9-15)11-6-5-7-12(16)10-11;1-13(2,3)18-12(17)16-14(7-8-14)10-5-4-6-11(15)9-10;1-13-12(6-7-12)10-5-3-4-9(8-10)11(14)15-2;10-8-3-1-2-7(6-8)9(11)4-5-9/h6-8,13-14H,9-12,15H2,1-5H3;5-7,12-13H,8-11,14H2,1-4H3,(H,29,30);6-8,11H,9-10H2,1-5H3;5-7,10H,8-9H2,1-4H3;4-6,9H,7-8H2,1-3H3,(H,16,17);3-5,8,13H,6-7H2,1-2H3;1-3,6H,4-5,11H2
• InChIKey: AHTFEZWGPHJEEQ-UHFFFAOYSA-N
• XLogP: 21.95
• TPSA: 387.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.19
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 164949355) is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid is CC(C)(C)OC(=O)NC1(c2cccc(Br)c2)CC1.CN(C(=O)OC(C)(C)C)C1(c2cccc(Br)c2)CC1.CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2cccc(C(=O)O)c2)CC1.CNC1(c2cccc(C(=O)OC)c2)CC1.COC(=O)c1cccc(C2(N(C)C(=O)OC(C)(C)C)CC2)c1.COC(=O)c1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)c1.NC1(c2cccc(Br)c2)CC1.

What is the InChIKey of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 AHTFEZWGPHJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5.C23H28N4O5.C17H23NO4.C15H20BrNO2.C14H18BrNO2.C12H15NO2.C9H10BrN/c1-23(2,3)33-22(31)27-11-12-28-19(15-27)18(14-25-28)20(29)26(4)24(9-10-24)17-8-6-7-16(13-17)21(30)32-5;1-22(2,3)32-21(31)26-10-11-27-18(14-26)17(13-24-27)19(28)25(4)23(8-9-23)16-7-5-6-15(12-16)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;1-14(2,3)19-13(18)17(4)15(8-9-15)11-6-5-7-12(16)10-11;1-13(2,3)18-12(17)16-14(7-8-14)10-5-4-6-11(15)9-10;1-13-12(6-7-12)10-5-3-4-9(8-10)11(14)15-2;10-8-3-1-2-7(6-8)9(11)4-5-9/h6-8,13-14H,9-12,15H2,1-5H3;5-7,12-13H,8-11,14H2,1-4H3,(H,29,30);6-8,11H,9-10H2,1-5H3;5-7,10H,8-9H2,1-4H3;4-6,9H,7-8H2,1-3H3,(H,16,17);3-5,8,13H,6-7H2,1-2H3;1-3,6H,4-5,11H2.

What are the key properties of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 2256.19 g/mol, XLogP of 21.95, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-(3-bromophenyl)cyclopropyl]-N-methylcarbamate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 3-[1-(methylamino)cyclopropyl]benzoate;methyl 3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;3-[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 164949355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).