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

C17H10Cl2N4O5 — CID 164866824

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

3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866824) has the molecular formula C17H10Cl2N4O5 and a molecular weight of 421.20 g/mol. Its IUPAC name is 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
• PubChem CID: 164866824
• Molecular Formula: C17H10Cl2N4O5
• Molecular Weight: 421.20 g/mol
• Exact Mass: 420.00
• IUPAC Name: 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
• SMILES: O=C(O)c1c(O)c(Cl)cc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
• InChI: InChI=1S/C17H10Cl2N4O5/c18-9-4-7-12(19)10(28-14(7)11(13(9)24)17(26)27)6-21-16(25)8-5-22-23-3-1-2-20-15(8)23/h1-5,24H,6H2,(H,21,25)(H,26,27)
• InChIKey: GZZMZDMBMDTEBK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.20
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866824) is 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

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

The canonical SMILES for 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1c(O)c(Cl)cc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12.

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

The InChIKey is GZZMZDMBMDTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4O5/c18-9-4-7-12(19)10(28-14(7)11(13(9)24)17(26)27)6-21-16(25)8-5-22-23-3-1-2-20-15(8)23/h1-5,24H,6H2,(H,21,25)(H,26,27).

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

3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 421.20 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).