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

C17H11ClN4O4 — CID 164866679

IUPAC3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H11ClN4O4/c18-13-9-3-1-4-10(17(24)25)14(9)26-12(13)8-20-16(23)11-7-21-22-6-2-5-19-15(11)22/h1-7H,8H2,(H,20,23)(H,24,25)
InChIKeyHHTSIWUTEYRKSI-UHFFFAOYSA-N
MW370.75 g/mol
LogP2.76
Rot. Bonds4

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

3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866679) has the molecular formula C17H11ClN4O4 and a molecular weight of 370.75 g/mol. Its IUPAC name is 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID164866679
Molecular FormulaC17H11ClN4O4
Molecular Weight370.75 g/mol
Exact Mass370.05
IUPAC Name3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H11ClN4O4/c18-13-9-3-1-4-10(17(24)25)14(9)26-12(13)8-20-16(23)11-7-21-22-6-2-5-19-15(11)22/h1-7H,8H2,(H,20,23)(H,24,25)
InChIKeyHHTSIWUTEYRKSI-UHFFFAOYSA-N
XLogP2.76
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866679) is 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is HHTSIWUTEYRKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4/c18-13-9-3-1-4-10(17(24)25)14(9)26-12(13)8-20-16(23)11-7-21-22-6-2-5-19-15(11)22/h1-7H,8H2,(H,20,23)(H,24,25).
What are the key properties of 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 370.75 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).