4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid

C15H8ClN3O2 — CID 71625168

IUPAC4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C#Cc2cnc3ccnn3c2)c1
InChIInChI=1S/C15H8ClN3O2/c16-13-4-3-12(15(20)21)7-11(13)2-1-10-8-17-14-5-6-18-19(14)9-10/h3-9H,(H,20,21)
InChIKeyMMIRDXKALLOGPS-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.48
Rot. Bonds1

About 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid

4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid (PubChem CID 71625168) has the molecular formula C15H8ClN3O2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid
PubChem CID71625168
Molecular FormulaC15H8ClN3O2
Molecular Weight297.70 g/mol
Exact Mass297.03
IUPAC Name4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C#Cc2cnc3ccnn3c2)c1
InChIInChI=1S/C15H8ClN3O2/c16-13-4-3-12(15(20)21)7-11(13)2-1-10-8-17-14-5-6-18-19(14)9-10/h3-9H,(H,20,21)
InChIKeyMMIRDXKALLOGPS-UHFFFAOYSA-N
XLogP2.48
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid?
The IUPAC name of 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid (CID 71625168) is 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid is O=C(O)c1ccc(Cl)c(C#Cc2cnc3ccnn3c2)c1.
What is the InChIKey of 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid?
The InChIKey is MMIRDXKALLOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O2/c16-13-4-3-12(15(20)21)7-11(13)2-1-10-8-17-14-5-6-18-19(14)9-10/h3-9H,(H,20,21).
What are the key properties of 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid?
4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid has a molecular weight of 297.70 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid is sourced from PubChem (CID 71625168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).