5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

C17H11ClN4O5 — CID 164866746

About 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866746) has the molecular formula C17H11ClN4O5 and a molecular weight of 386.75 g/mol. Its IUPAC name is 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
• PubChem CID: 164866746
• Molecular Formula: C17H11ClN4O5
• Molecular Weight: 386.75 g/mol
• Exact Mass: 386.04
• IUPAC Name: 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
• SMILES: O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
• InChI: InChI=1S/C17H11ClN4O5/c18-11-5-8-4-9(27-14(8)12(13(11)23)17(25)26)6-20-16(24)10-7-21-22-3-1-2-19-15(10)22/h1-5,7,23H,6H2,(H,20,24)(H,25,26)
• InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.75
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?

The IUPAC name of 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866746) is 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

What is the SMILES notation for 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?

The canonical SMILES for 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.

What is the InChIKey of 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?

The InChIKey is SWKCGRQWBFXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O5/c18-11-5-8-4-9(27-14(8)12(13(11)23)17(25)26)6-20-16(24)10-7-21-22-3-1-2-19-15(10)22/h1-5,7,23H,6H2,(H,20,24)(H,25,26).

What are the key properties of 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?

5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 386.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).