3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

C21H26N5O2+ — CID 59561427

About 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (PubChem CID 59561427) has the molecular formula C21H26N5O2+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
• PubChem CID: 59561427
• Molecular Formula: C21H26N5O2+
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.21
• IUPAC Name: 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
• SMILES: C[N+]1(CCNc2nn3ccccc3c2/N=C2\C=CC(=O)C=C2O)CCCCC1
• InChI: InChI=1S/C21H25N5O2/c1-26(12-5-2-6-13-26)14-10-22-21-20(18-7-3-4-11-25(18)24-21)23-17-9-8-16(27)15-19(17)28/h3-4,7-9,11,15H,2,5-6,10,12-14H2,1H3,(H-,22,24,27,28)/p+1/b23-17+
• InChIKey: LNYGUUSUTBBDIY-HAVVHWLPSA-O
• XLogP: 3.03
• TPSA: 78.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?

The IUPAC name of 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (CID 59561427) is 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.

What is the SMILES notation for 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?

The canonical SMILES for 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is C[N+]1(CCNc2nn3ccccc3c2/N=C2\C=CC(=O)C=C2O)CCCCC1.

What is the InChIKey of 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?

The InChIKey is LNYGUUSUTBBDIY-HAVVHWLPSA-O. The full InChI is InChI=1S/C21H25N5O2/c1-26(12-5-2-6-13-26)14-10-22-21-20(18-7-3-4-11-25(18)24-21)23-17-9-8-16(27)15-19(17)28/h3-4,7-9,11,15H,2,5-6,10,12-14H2,1H3,(H-,22,24,27,28)/p+1/b23-17+.

What are the key properties of 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?

3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 380.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).