5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C25H16ClN3O3 — CID 15957622

IUPAC5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3cccc(Cl)c3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C25H16ClN3O3/c26-18-6-4-5-17(13-18)21-14-23(29-24(27-21)15-22(28-29)25(30)31)16-9-11-20(12-10-16)32-19-7-2-1-3-8-19/h1-15H,(H,30,31)
InChIKeyLNTYKVJRUJGKQK-UHFFFAOYSA-N
MW441.87 g/mol
LogP6.21
Rot. Bonds5

About 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15957622) has the molecular formula C25H16ClN3O3 and a molecular weight of 441.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15957622
Molecular FormulaC25H16ClN3O3
Molecular Weight441.87 g/mol
Exact Mass441.09
IUPAC Name5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3cccc(Cl)c3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C25H16ClN3O3/c26-18-6-4-5-17(13-18)21-14-23(29-24(27-21)15-22(28-29)25(30)31)16-9-11-20(12-10-16)32-19-7-2-1-3-8-19/h1-15H,(H,30,31)
InChIKeyLNTYKVJRUJGKQK-UHFFFAOYSA-N
XLogP6.21
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15957622) is 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3cccc(Cl)c3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1.
What is the InChIKey of 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is LNTYKVJRUJGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O3/c26-18-6-4-5-17(13-18)21-14-23(29-24(27-21)15-22(28-29)25(30)31)16-9-11-20(12-10-16)32-19-7-2-1-3-8-19/h1-15H,(H,30,31).
What are the key properties of 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).