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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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).