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

C46H59ClF2N8O6 — CID 158886925

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

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (PubChem CID 158886925) 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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
• PubChem CID: 158886925
• 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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1.COC(=O)C1CCNCC1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2
• InChI: InChI=1S/C23H29FN4O3.C16H17ClFN3O.C7H13NO2/c1-16-20-9-12-27(22(29)15-26-10-7-18(8-11-26)23(30)31-2)14-21(20)28(25-16)13-17-3-5-19(24)6-4-17;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;1-10-7(9)6-2-4-8-5-3-6/h3-6,18H,7-15H2,1-2H3;2-5H,6-10H2,1H3;6,8H,2-5H2,1H3
• InChIKey: JDSZBTOYDJPXLF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 144.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.48
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate (CID 158886925) is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)CC1.COC(=O)C1CCNCC1.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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate?

The InChIKey is JDSZBTOYDJPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3.C16H17ClFN3O.C7H13NO2/c1-16-20-9-12-27(22(29)15-26-10-7-18(8-11-26)23(30)31-2)14-21(20)28(25-16)13-17-3-5-19(24)6-4-17;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;1-10-7(9)6-2-4-8-5-3-6/h3-6,18H,7-15H2,1-2H3;2-5H,6-10H2,1H3;6,8H,2-5H2,1H3.

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

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate has a molecular weight of 893.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 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;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate is sourced from PubChem (CID 158886925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).