ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate

C16H16N4O4 — CID 1433629

IUPACethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C16H16N4O4/c1-3-24-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)11-4-6-12(23-2)7-5-11/h4-8,10H,3,9H2,1-2H3
InChIKeyDPGFNANPQVMWTH-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.15
Rot. Bonds5

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

ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 1433629) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID1433629
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C16H16N4O4/c1-3-24-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)11-4-6-12(23-2)7-5-11/h4-8,10H,3,9H2,1-2H3
InChIKeyDPGFNANPQVMWTH-UHFFFAOYSA-N
XLogP1.15
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 1433629) is ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is CCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O.
What is the InChIKey of ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is DPGFNANPQVMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-3-24-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)11-4-6-12(23-2)7-5-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 328.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 1433629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).