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

C24H21ClN4O2 — CID 71515891

About 3-[5-acetyl-1-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71515891) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• PubChem CID: 71515891
• Molecular Formula: C24H21ClN4O2
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.14
• IUPAC Name: 3-[5-acetyl-1-[(1R,2R)-6-chloro-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)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1
• InChI: InChI=1S/C24H21ClN4O2/c1-14(30)28-8-7-21-20(13-28)23(17-4-2-3-15(9-17)12-26)27-29(21)24-19-11-18(25)6-5-16(19)10-22(24)31/h2-6,9,11,22,24,31H,7-8,10,13H2,1H3/t22-,24-/m1/s1
• InChIKey: FBSXJSBNVFOXNB-ISKFKSNPSA-N
• XLogP: 3.49
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71515891) is 3-[5-acetyl-1-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-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)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1.

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

The InChIKey is FBSXJSBNVFOXNB-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-14(30)28-8-7-21-20(13-28)23(17-4-2-3-15(9-17)12-26)27-29(21)24-19-11-18(25)6-5-16(19)10-22(24)31/h2-6,9,11,22,24,31H,7-8,10,13H2,1H3/t22-,24-/m1/s1.

What are the key properties of 3-[5-acetyl-1-[(1R,2R)-6-chloro-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-[(1R,2R)-6-chloro-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 432.91 g/mol, XLogP of 3.49, 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-[(1R,2R)-6-chloro-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 71515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).