benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate

C20H15FN4O3 — CID 3237048

IUPACbenzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H15FN4O3/c21-15-6-8-16(9-7-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-4-2-1-3-5-14/h1-10,13H,11-12H2
InChIKeyPLKYPPSBOTYYFJ-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.46
Rot. Bonds5

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

benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 3237048) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID3237048
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Namebenzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1
InChIInChI=1S/C20H15FN4O3/c21-15-6-8-16(9-7-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-4-2-1-3-5-14/h1-10,13H,11-12H2
InChIKeyPLKYPPSBOTYYFJ-UHFFFAOYSA-N
XLogP2.46
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1,6-diphenyl-
CID 692942
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid methyl ester
CID 1433589
methyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
CID 6620190
6-(4-Methylphenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4-one
CID 722801
1-Methyl-5-phenyl-6-(1-phenylethoxy)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259102
6-[(3-Fluorophenyl)methoxy]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259513
Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
6-(2-fluorophenyl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 692962
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
5-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1088449
Benzyl 2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetate
CID 3237137
5-[(2-Fluorophenyl)methyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5310171

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 3237048) is benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is PLKYPPSBOTYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-15-6-8-16(9-7-15)25-19-17(10-23-25)20(27)24(13-22-19)11-18(26)28-12-14-4-2-1-3-5-14/h1-10,13H,11-12H2.
What are the key properties of benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 378.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 3237048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).