1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C79H98Br3N13O11 — CID 164953943

About 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 164953943) has the molecular formula C79H98Br3N13O11 and a molecular weight of 1645.44 g/mol. Its IUPAC name is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 164953943
• Molecular Formula: C79H98Br3N13O11
• Molecular Weight: 1645.44 g/mol
• Exact Mass: 1641.51
• IUPAC Name: 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC1Cn2ncc(C(=O)N(C)C3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C.CC1Cn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C.COC(=O)c1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)c1.NC1(c2cccc(Br)c2)CC1
• InChI: InChI=1S/C25H32N4O5.C23H29BrN4O3.C22H27BrN4O3.C9H10BrN/c1-16-14-29-20(15-28(16)23(32)34-24(2,3)4)19(13-26-29)21(30)27(5)25(10-11-25)18-9-7-8-17(12-18)22(31)33-6;1-15-13-28-19(14-27(15)21(30)31-22(2,3)4)18(12-25-28)20(29)26(5)23(9-10-23)16-7-6-8-17(24)11-16;1-14-12-27-18(13-26(14)20(29)30-21(2,3)4)17(11-24-27)19(28)25-22(8-9-22)15-6-5-7-16(23)10-15;10-8-3-1-2-7(6-8)9(11)4-5-9/h7-9,12-13,16H,10-11,14-15H2,1-6H3;6-8,11-12,15H,9-10,13-14H2,1-5H3;5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,28);1-3,6H,4-5,11H2
• InChIKey: AXKWGPSLDVGHHF-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 264.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.44
LogP ≤ 5	14.72
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 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 164953943) is 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2ncc(C(=O)N(C)C3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C.CC1Cn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C.COC(=O)c1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)c1.NC1(c2cccc(Br)c2)CC1.

What is the InChIKey of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is AXKWGPSLDVGHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5.C23H29BrN4O3.C22H27BrN4O3.C9H10BrN/c1-16-14-29-20(15-28(16)23(32)34-24(2,3)4)19(13-26-29)21(30)27(5)25(10-11-25)18-9-7-8-17(12-18)22(31)33-6;1-15-13-28-19(14-27(15)21(30)31-22(2,3)4)18(12-25-28)20(29)26(5)23(9-10-23)16-7-6-8-17(24)11-16;1-14-12-27-18(13-26(14)20(29)30-21(2,3)4)17(11-24-27)19(28)25-22(8-9-22)15-6-5-7-16(23)10-15;10-8-3-1-2-7(6-8)9(11)4-5-9/h7-9,12-13,16H,10-11,14-15H2,1-6H3;6-8,11-12,15H,9-10,13-14H2,1-5H3;5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,28);1-3,6H,4-5,11H2.

What are the key properties of 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 1645.44 g/mol, XLogP of 14.72, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)cyclopropan-1-amine;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[[1-(3-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 164953943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).