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

C18H20N4O3 — CID 3237137

IUPACbenzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C18H20N4O3/c1-18(2,3)22-16-14(9-20-22)17(24)21(12-19-16)10-15(23)25-11-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
InChIKeyZQHKKDHDLOTJJZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.09
Rot. Bonds4

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

benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 3237137) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID3237137
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namebenzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C18H20N4O3/c1-18(2,3)22-16-14(9-20-22)17(24)21(12-19-16)10-15(23)25-11-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
InChIKeyZQHKKDHDLOTJJZ-UHFFFAOYSA-N
XLogP2.09
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 3237137) is benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21.
What is the InChIKey of benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is ZQHKKDHDLOTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-18(2,3)22-16-14(9-20-22)17(24)21(12-19-16)10-15(23)25-11-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3.
What are the key properties of benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 340.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 3237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).