4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C37H32Cl2F2IN11O2 — CID 158884702

About 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 158884702) has the molecular formula C37H32Cl2F2IN11O2 and a molecular weight of 898.54 g/mol. Its IUPAC name is 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

• Compound Name: 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• PubChem CID: 158884702
• Molecular Formula: C37H32Cl2F2IN11O2
• Molecular Weight: 898.54 g/mol
• Exact Mass: 897.11
• IUPAC Name: 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• SMILES: Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C19H16ClFN6O.C18H16ClFIN5O/c1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14;1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,10H,2-3,8,11H2,1H3;4-7,9H,2-3,8,10H2,1H3
• InChIKey: JDLZUHWHBDYPDR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 135.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.54
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The IUPAC name of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 158884702) is 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

What is the SMILES notation for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The canonical SMILES for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The InChIKey is JDLZUHWHBDYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O.C18H16ClFIN5O/c1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14;1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,10H,2-3,8,11H2,1H3;4-7,9H,2-3,8,10H2,1H3.

What are the key properties of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 898.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 158884702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).