3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C11H8N6O — CID 175357603

IUPAC3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cnc(C#Cc2[nH]nc3nc[nH]c(=O)c23)c1
InChIInChI=1S/C11H8N6O/c1-17-4-7(14-6-17)2-3-8-9-10(16-15-8)12-5-13-11(9)18/h4-6H,1H3,(H2,12,13,15,16,18)
InChIKeyOCDAHEHDBVHEMF-UHFFFAOYSA-N
MW240.23 g/mol
LogP-0.22
Rot. Bonds

About 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175357603) has the molecular formula C11H8N6O and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175357603
Molecular FormulaC11H8N6O
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cnc(C#Cc2[nH]nc3nc[nH]c(=O)c23)c1
InChIInChI=1S/C11H8N6O/c1-17-4-7(14-6-17)2-3-8-9-10(16-15-8)12-5-13-11(9)18/h4-6H,1H3,(H2,12,13,15,16,18)
InChIKeyOCDAHEHDBVHEMF-UHFFFAOYSA-N
XLogP-0.22
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 175357603) is 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cn1cnc(C#Cc2[nH]nc3nc[nH]c(=O)c23)c1.
What is the InChIKey of 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is OCDAHEHDBVHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O/c1-17-4-7(14-6-17)2-3-8-9-10(16-15-8)12-5-13-11(9)18/h4-6H,1H3,(H2,12,13,15,16,18).
What are the key properties of 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 240.23 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-4-yl)ethynyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175357603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).