1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide

C23H30N6O4 — CID 137289868

About 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide

1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 137289868) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 137289868
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: CCOc1ccc(CN2CCC(C(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C23H30N6O4/c1-4-17-19-20(28(3)26-17)23(31)25-21(24-19)16-12-14(6-7-18(16)33-5-2)13-29-10-8-15(9-11-29)22(30)27-32/h6-7,12,15,32H,4-5,8-11,13H2,1-3H3,(H,27,30)(H,24,25,31)
• InChIKey: DUIWLMFQGKXCSX-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 125.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide (CID 137289868) is 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide is CCOc1ccc(CN2CCC(C(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is DUIWLMFQGKXCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-17-19-20(28(3)26-17)23(31)25-21(24-19)16-12-14(6-7-18(16)33-5-2)13-29-10-8-15(9-11-29)22(30)27-32/h6-7,12,15,32H,4-5,8-11,13H2,1-3H3,(H,27,30)(H,24,25,31).

What are the key properties of 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide?

1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 137289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).