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

C16H16N4O3 — CID 7160453

IUPACethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H16N4O3/c1-3-23-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyKKOYWVOJSFZVLI-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.45
Rot. Bonds4

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

ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 7160453) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID7160453
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H16N4O3/c1-3-23-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyKKOYWVOJSFZVLI-UHFFFAOYSA-N
XLogP1.45
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 7160453) is ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is CCOC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is KKOYWVOJSFZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-23-14(21)9-19-10-17-15-13(16(19)22)8-18-20(15)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 312.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 7160453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).