benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate

C20H16N4O3 — CID 646000

IUPACbenzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H16N4O3/c25-18(27-13-15-7-3-1-4-8-15)12-23-14-21-19-17(20(23)26)11-22-24(19)16-9-5-2-6-10-16/h1-11,14H,12-13H2
InChIKeyMFSOGUXUPHQSMZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.33
Rot. Bonds5

About benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate

benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 646000) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID646000
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Namebenzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H16N4O3/c25-18(27-13-15-7-3-1-4-8-15)12-23-14-21-19-17(20(23)26)11-22-24(19)16-9-5-2-6-10-16/h1-11,14H,12-13H2
InChIKeyMFSOGUXUPHQSMZ-UHFFFAOYSA-N
XLogP2.33
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate 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 benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 646000) is benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is MFSOGUXUPHQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-18(27-13-15-7-3-1-4-8-15)12-23-14-21-19-17(20(23)26)11-22-24(19)16-9-5-2-6-10-16/h1-11,14H,12-13H2.
What are the key properties of benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate?
benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 360.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 646000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).