3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid

C21H17N3O3 — CID 172991094

IUPAC3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
SMILESCCc1c(-c2ccccc2)nn2c1N=C(c1cccc(C(=O)O)c1)CC2=O
InChIInChI=1S/C21H17N3O3/c1-2-16-19(13-7-4-3-5-8-13)23-24-18(25)12-17(22-20(16)24)14-9-6-10-15(11-14)21(26)27/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyPBNRQOUJSTWJHL-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.98
Rot. Bonds4

About 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid

3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid (PubChem CID 172991094) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
PubChem CID172991094
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid
SMILESCCc1c(-c2ccccc2)nn2c1N=C(c1cccc(C(=O)O)c1)CC2=O
InChIInChI=1S/C21H17N3O3/c1-2-16-19(13-7-4-3-5-8-13)23-24-18(25)12-17(22-20(16)24)14-9-6-10-15(11-14)21(26)27/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyPBNRQOUJSTWJHL-UHFFFAOYSA-N
XLogP3.98
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The IUPAC name of 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid (CID 172991094) is 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The canonical SMILES for 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid is CCc1c(-c2ccccc2)nn2c1N=C(c1cccc(C(=O)O)c1)CC2=O.
What is the InChIKey of 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
The InChIKey is PBNRQOUJSTWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-16-19(13-7-4-3-5-8-13)23-24-18(25)12-17(22-20(16)24)14-9-6-10-15(11-14)21(26)27/h3-11H,2,12H2,1H3,(H,26,27).
What are the key properties of 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid?
3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid has a molecular weight of 359.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-7-oxo-2-phenyl-6H-pyrazolo[1,5-a]pyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 172991094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).