3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C24H20ClFN4O2 — CID 78094330

About 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 78094330) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• PubChem CID: 78094330
• Molecular Formula: C24H20ClFN4O2
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.13
• IUPAC Name: 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• SMILES: CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2C2c3cc(F)cc(Cl)c3CC2O)C1
• InChI: InChI=1S/C24H20ClFN4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(26)9-20(25)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3
• InChIKey: LLTJOGADDPEPDD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The IUPAC name of 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 78094330) is 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The canonical SMILES for 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2C2c3cc(F)cc(Cl)c3CC2O)C1.

What is the InChIKey of 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The InChIKey is LLTJOGADDPEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(26)9-20(25)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3.

What are the key properties of 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 450.90 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-acetyl-1-(4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 78094330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).