3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C21H17Cl2N5O — CID 89444134

About 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 89444134) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• PubChem CID: 89444134
• Molecular Formula: C21H17Cl2N5O
• Molecular Weight: 426.31 g/mol
• Exact Mass: 425.08
• IUPAC Name: 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• SMILES: CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2cc(Cl)c(Cl)cn2)C1
• InChI: InChI=1S/C21H17Cl2N5O/c1-13(29)27-6-5-20-17(12-27)21(15-4-2-3-14(7-15)9-24)26-28(20)11-16-8-18(22)19(23)10-25-16/h2-4,7-8,10H,5-6,11-12H2,1H3
• InChIKey: XVWAEHZKMNJBNV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 74.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.31
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 89444134) is 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

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

The canonical SMILES for 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2cc(Cl)c(Cl)cn2)C1.

What is the InChIKey of 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The InChIKey is XVWAEHZKMNJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c1-13(29)27-6-5-20-17(12-27)21(15-4-2-3-14(7-15)9-24)26-28(20)11-16-8-18(22)19(23)10-25-16/h2-4,7-8,10H,5-6,11-12H2,1H3.

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

3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 426.31 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-acetyl-1-[(4,5-dichloro-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 89444134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).