1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H16N4O — CID 50912870

IUPAC1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1Cc2ccccc2C1
InChIInChI=1S/C23H16N4O/c28-23(26-15-19-8-4-5-9-20(19)16-26)21-12-22-24-13-18(14-27(22)25-21)11-10-17-6-2-1-3-7-17/h1-9,12-14H,15-16H2
InChIKeyTYWBUBYFXNFNMJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.29
Rot. Bonds1

About 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 50912870) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID50912870
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1Cc2ccccc2C1
InChIInChI=1S/C23H16N4O/c28-23(26-15-19-8-4-5-9-20(19)16-26)21-12-22-24-13-18(14-27(22)25-21)11-10-17-6-2-1-3-7-17/h1-9,12-14H,15-16H2
InChIKeyTYWBUBYFXNFNMJ-UHFFFAOYSA-N
XLogP3.29
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
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 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 50912870) is 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2ncc(C#Cc3ccccc3)cn2n1)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is TYWBUBYFXNFNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O/c28-23(26-15-19-8-4-5-9-20(19)16-26)21-12-22-24-13-18(14-27(22)25-21)11-10-17-6-2-1-3-7-17/h1-9,12-14H,15-16H2.
What are the key properties of 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 364.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 50912870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).