3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C8H6N4O — CID 175357893

IUPAC3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C8H6N4O/c1-2-3-5-6-7(12-11-5)9-4-10-8(6)13/h4H,1H3,(H2,9,10,11,12,13)
InChIKeyZEBPWWKOLVOCQZ-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.02
Rot. Bonds

About 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175357893) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175357893
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C8H6N4O/c1-2-3-5-6-7(12-11-5)9-4-10-8(6)13/h4H,1H3,(H2,9,10,11,12,13)
InChIKeyZEBPWWKOLVOCQZ-UHFFFAOYSA-N
XLogP0.02
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 175357893) is 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC#Cc1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZEBPWWKOLVOCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c1-2-3-5-6-7(12-11-5)9-4-10-8(6)13/h4H,1H3,(H2,9,10,11,12,13).
What are the key properties of 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 174.16 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175357893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).