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

C₄₄H₅₂N₆O₉ — CID 165100419

About 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate

4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate (PubChem CID 165100419) has the molecular formula C₄₄H₅₂N₆O₉ and a molecular weight of 808.93 g/mol. Its IUPAC name is 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate.

Molecular Properties

• Compound Name: 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate
• PubChem CID: 165100419
• Molecular Formula: C₄₄H₅₂N₆O₉
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.38
• IUPAC Name: 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate
• SMILES: COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.NC1(c2ccc(C(=O)O)cc2)CC1.O=C=O
• InChI: InChI=1S/C22H28N4O3.C11H13NO2.C10H11NO2.CO2/c1-15-5-7-16(8-6-15)22(9-10-22)24-19(27)17-13-23-26-12-11-25(14-18(17)26)20(28)29-21(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;11-10(5-6-10)8-3-1-7(2-4-8)9(12)13;2-1-3/h5-8,13H,9-12,14H2,1-4H3,(H,24,27);2-5H,6-7,12H2,1H3;1-4H,5-6,11H2,(H,12,13)
• InChIKey: YFOWBKDDVBNLPW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 226.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?

The IUPAC name of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate (CID 165100419) is 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate.

What is the SMILES notation for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?

The canonical SMILES for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate is COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.NC1(c2ccc(C(=O)O)cc2)CC1.O=C=O.

What is the InChIKey of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?

The InChIKey is YFOWBKDDVBNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C11H13NO2.C10H11NO2.CO2/c1-15-5-7-16(8-6-15)22(9-10-22)24-19(27)17-13-23-26-12-11-25(14-18(17)26)20(28)29-21(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;11-10(5-6-10)8-3-1-7(2-4-8)9(12)13;2-1-3/h5-8,13H,9-12,14H2,1-4H3,(H,24,27);2-5H,6-7,12H2,1H3;1-4H,5-6,11H2,(H,12,13);.

What are the key properties of 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate?

4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate has a molecular weight of 808.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminocyclopropyl)benzoic acid;tert-butyl 3-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-(1-aminocyclopropyl)benzoate is sourced from PubChem (CID 165100419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165100419 — identifiers, structure, computed properties (public domain)

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