2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate

C46H59ClF2N8O6 — CID 157387888

About 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate (PubChem CID 157387888) has the molecular formula C46H59ClF2N8O6 and a molecular weight of 893.48 g/mol. Its IUPAC name is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
• PubChem CID: 157387888
• Molecular Formula: C46H59ClF2N8O6
• Molecular Weight: 893.48 g/mol
• Exact Mass: 892.42
• IUPAC Name: 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
• SMILES: CCOC(=O)C1CC(N)C1.CCOC(=O)C1CC(NCC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2
• InChI: InChI=1S/C23H29FN4O3.C16H17ClFN3O.C7H13NO2/c1-3-31-23(30)17-10-19(11-17)25-12-22(29)27-9-8-20-15(2)26-28(21(20)14-27)13-16-4-6-18(24)7-5-16;1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12;1-2-10-7(9)5-3-6(8)4-5/h4-7,17,19,25H,3,8-14H2,1-2H3;2-5H,6-10H2,1H3;5-6H,2-4,8H2,1H3
• InChIKey: BLQKDYDSRYXMPZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 166.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?

The IUPAC name of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate (CID 157387888) is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1CC(N)C1.CCOC(=O)C1CC(NCC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.

What is the InChIKey of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?

The InChIKey is BLQKDYDSRYXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3.C16H17ClFN3O.C7H13NO2/c1-3-31-23(30)17-10-19(11-17)25-12-22(29)27-9-8-20-15(2)26-28(21(20)14-27)13-16-4-6-18(24)7-5-16;1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12;1-2-10-7(9)5-3-6(8)4-5/h4-7,17,19,25H,3,8-14H2,1-2H3;2-5H,6-10H2,1H3;5-6H,2-4,8H2,1H3.

What are the key properties of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate has a molecular weight of 893.48 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 157387888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).