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

C42H55ClF2N8O6 — CID 157454310

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

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (PubChem CID 157454310) has the molecular formula C42H55ClF2N8O6 and a molecular weight of 841.40 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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.

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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
• PubChem CID: 157454310
• Molecular Formula: C42H55ClF2N8O6
• Molecular Weight: 841.40 g/mol
• Exact Mass: 840.39
• 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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
• SMILES: CCOC(=O)CCN.CCOC(=O)CCNCC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2
• InChI: InChI=1S/C21H27FN4O3.C16H17ClFN3O.C5H11NO2/c1-3-29-21(28)8-10-23-12-20(27)25-11-9-18-15(2)24-26(19(18)14-25)13-16-4-6-17(22)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;1-2-8-5(7)3-4-6/h4-7,23H,3,8-14H2,1-2H3;2-5H,6-10H2,1H3;2-4,6H2,1H3
• InChIKey: BTEABQUXYBRTEY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 166.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.40
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (CID 157454310) is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.

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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is CCOC(=O)CCN.CCOC(=O)CCNCC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1.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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

The InChIKey is BTEABQUXYBRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3.C16H17ClFN3O.C5H11NO2/c1-3-29-21(28)8-10-23-12-20(27)25-11-9-18-15(2)24-26(19(18)14-25)13-16-4-6-17(22)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;1-2-8-5(7)3-4-6/h4-7,23H,3,8-14H2,1-2H3;2-5H,6-10H2,1H3;2-4,6H2,1H3.

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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate has a molecular weight of 841.40 g/mol, XLogP of 4.21, 14 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-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 157454310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).