2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

C22H26N4O7 — CID 146672969

About 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 146672969) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
• PubChem CID: 146672969
• Molecular Formula: C22H26N4O7
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.18
• IUPAC Name: 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(-c3ccc(C(=O)O)c(O)c3)c2n1
• InChI: InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30)
• InChIKey: DBCKRCZJYUIKNW-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 146.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 146672969) is 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(-c3ccc(C(=O)O)c(O)c3)c2n1.

What is the InChIKey of 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?

The InChIKey is DBCKRCZJYUIKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30).

What are the key properties of 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?

2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[5-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 146672969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).