6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C15H12N4O — CID 145057621

IUPAC6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC#Cc1[nH]nc2nc(CC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C15H12N4O/c1-3-11-13-14(18-17-11)16-12(4-2)19(15(13)20)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3,(H,17,18)
InChIKeyGTJAHBFRACRQQU-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.65
Rot. Bonds2

About 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 145057621) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID145057621
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC#Cc1[nH]nc2nc(CC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C15H12N4O/c1-3-11-13-14(18-17-11)16-12(4-2)19(15(13)20)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3,(H,17,18)
InChIKeyGTJAHBFRACRQQU-UHFFFAOYSA-N
XLogP1.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 145057620
6-ethyl-3-ethynyl-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 145057452
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-ethyl-4-oxo-3-phenylquinazoline-5-carbonitrile
CID 123768528
5-but-1-ynyl-2-ethyl-3-phenylquinazolin-4-one
CID 144824418
2-ethyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 4860361
2-ethyl-7-ethynyl-1-phenylbenzimidazole
CID 130236073
5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-2-ethyl-3-phenylquinazolin-4-one
CID 144824894
5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-ethyl-3-phenylquinazolin-4-one
CID 123948593
5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-ethyl-3-phenylquinazolin-4-one
CID 144824878
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-ethyl-6-methyl-1,5-diphenylpyrimidin-4-one
CID 776578

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 145057621) is 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is C#Cc1[nH]nc2nc(CC)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is GTJAHBFRACRQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-3-11-13-14(18-17-11)16-12(4-2)19(15(13)20)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3,(H,17,18).
What are the key properties of 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 264.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145057621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).