1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one

C16H16N4O2 — CID 154740707

IUPAC1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1cnc2c(cnn2CCOc2ccccc2)c1=O
InChIInChI=1S/C16H16N4O2/c1-2-8-19-12-17-15-14(16(19)21)11-18-20(15)9-10-22-13-6-4-3-5-7-13/h2-7,11-12H,1,8-10H2
InChIKeyXDAUBEFVRVPNEX-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.86
Rot. Bonds6

About 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one

1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 154740707) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID154740707
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1cnc2c(cnn2CCOc2ccccc2)c1=O
InChIInChI=1S/C16H16N4O2/c1-2-8-19-12-17-15-14(16(19)21)11-18-20(15)9-10-22-13-6-4-3-5-7-13/h2-7,11-12H,1,8-10H2
InChIKeyXDAUBEFVRVPNEX-UHFFFAOYSA-N
XLogP1.86
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxyethyl)-5-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 126789645
1-(2-aminoethyl)-5-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 97036262
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
9-benzyl-1-prop-2-enylpurin-6-one
CID 517904
1-(2-aminoethyl)-5-propylpyrazolo[5,4-d]pyrimidin-4-one
CID 97036259
methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 102282878
5-[2-(2-fluorophenoxy)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 17446572
4-[1-(2-phenoxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 1098828
2-[2-(2-phenoxyethoxy)ethyl]phthalazin-1-one
CID 2299361
2-(2-phenoxyethyl)pyridazin-3-one
CID 176899084
1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 75382006

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one (CID 154740707) is 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one is C=CCn1cnc2c(cnn2CCOc2ccccc2)c1=O.
What is the InChIKey of 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XDAUBEFVRVPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-8-19-12-17-15-14(16(19)21)11-18-20(15)9-10-22-13-6-4-3-5-7-13/h2-7,11-12H,1,8-10H2.
What are the key properties of 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 296.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 154740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).