6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one

C21H18N4O — CID 722802

IUPAC6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1c(Cc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O/c1-2-13-24-19(14-16-9-5-3-6-10-16)23-20-18(21(24)26)15-22-25(20)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyQQYJYVHPQFHFBJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.36
Rot. Bonds5

About 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one

6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 722802) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID722802
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1c(Cc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O/c1-2-13-24-19(14-16-9-5-3-6-10-16)23-20-18(21(24)26)15-22-25(20)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyQQYJYVHPQFHFBJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one (CID 722802) is 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one is C=CCn1c(Cc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O.
What is the InChIKey of 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QQYJYVHPQFHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-2-13-24-19(14-16-9-5-3-6-10-16)23-20-18(21(24)26)15-22-25(20)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2.
What are the key properties of 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one?
6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-phenyl-5-prop-2-enylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 722802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).