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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide

C₇₉H₉₈Br₃N₁₃O₁₁ — CID 167600860

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide (PubChem CID 167600860) 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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide.

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide
• PubChem CID: 167600860
• 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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide
• 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.Cc1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)c1.NC1(c2cccc(Br)c2)CC1.O=C=O
• InChI: InChI=1S/C24H32N4O3.C23H29BrN4O3.C22H27BrN4O3.C9H10BrN.CO2/c1-16-8-7-9-18(12-16)24(10-11-24)26(6)21(29)19-13-25-28-14-17(2)27(15-20(19)28)22(30)31-23(3,4)5;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;2-1-3/h7-9,12-13,17H,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: JSHPGPKFQUKXAM-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 271.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.44
LogP ≤ 5	14.66
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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide?

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide (CID 167600860) 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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide.

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide?

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide 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.Cc1cccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)c1.NC1(c2cccc(Br)c2)CC1.O=C=O.

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide?

The InChIKey is JSHPGPKFQUKXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C23H29BrN4O3.C22H27BrN4O3.C9H10BrN.CO2/c1-16-8-7-9-18(12-16)24(10-11-24)26(6)21(29)19-13-25-28-14-17(2)27(15-20(19)28)22(30)31-23(3,4)5;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;2-1-3/h7-9,12-13,17H,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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide?

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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide has a molecular weight of 1645.44 g/mol, XLogP of 14.66, 10 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 6-methyl-3-[methyl-[1-(3-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide is sourced from PubChem (CID 167600860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167600860 — identifiers, structure, computed properties (public domain)

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