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

C17H11ClN4O4 — CID 164866706

IUPAC5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H11ClN4O4/c18-10-4-9-5-11(26-14(9)12(6-10)17(24)25)7-20-16(23)13-8-21-22-3-1-2-19-15(13)22/h1-6,8H,7H2,(H,20,23)(H,24,25)
InChIKeyITYJDGPPMPQLSS-UHFFFAOYSA-N
MW370.75 g/mol
LogP2.76
Rot. Bonds4

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

5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866706) has the molecular formula C17H11ClN4O4 and a molecular weight of 370.75 g/mol. Its IUPAC name is 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID164866706
Molecular FormulaC17H11ClN4O4
Molecular Weight370.75 g/mol
Exact Mass370.05
IUPAC Name5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H11ClN4O4/c18-10-4-9-5-11(26-14(9)12(6-10)17(24)25)7-20-16(23)13-8-21-22-3-1-2-19-15(13)22/h1-6,8H,7H2,(H,20,23)(H,24,25)
InChIKeyITYJDGPPMPQLSS-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

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

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Related Compounds

STING agonist-7
CID 162540443
N-[[5-chloro-7-(2H-tetrazol-5-yl)-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164866489
2,2,2-Trifluoroethyl 5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866505
6-Fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866521
5-Chloro-6-hydroxy-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866746
N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164866815
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 25517431
3-Chloro-5-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164675038
Methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 166631409
[(2R)-1,1,1-trifluoropropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 166632877
5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid
CID 164866358
3-Chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866706) is 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is ITYJDGPPMPQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4/c18-10-4-9-5-11(26-14(9)12(6-10)17(24)25)7-20-16(23)13-8-21-22-3-1-2-19-15(13)22/h1-6,8H,7H2,(H,20,23)(H,24,25).
What are the key properties of 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
5-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 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).