5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride

C23H31ClN6O3 — CID 135673971

About 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 135673971) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 135673971
• Molecular Formula: C23H31ClN6O3
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.21
• IUPAC Name: 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride
• SMILES: CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(CC)C3)nc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C23H30N6O3.ClH/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21;/h10-11,16H,5-9,12-13H2,1-4H3,(H,25,26,31);1H
• InChIKey: GWZVUDZTCINOIO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride?

The IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride (CID 135673971) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(CC)C3)nc2c(=O)[nH]1.Cl.

What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride?

The InChIKey is GWZVUDZTCINOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.ClH/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21;/h10-11,16H,5-9,12-13H2,1-4H3,(H,25,26,31);1H.

What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride?

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 474.99 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 135673971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).