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

C15H13ClN4O3 — CID 3240123

IUPACethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H13ClN4O3/c1-2-23-13(21)8-19-9-17-14-12(15(19)22)7-18-20(14)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyXTOWJWXFVROZAD-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.80
Rot. Bonds4

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

ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (PubChem CID 3240123) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
PubChem CID3240123
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H13ClN4O3/c1-2-23-13(21)8-19-9-17-14-12(15(19)22)7-18-20(14)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyXTOWJWXFVROZAD-UHFFFAOYSA-N
XLogP1.80
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.80
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-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate (CID 3240123) is ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is CCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
The InChIKey is XTOWJWXFVROZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-2-23-13(21)8-19-9-17-14-12(15(19)22)7-18-20(14)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate?
ethyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate has a molecular weight of 332.75 g/mol, XLogP of 1.80, 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-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 3240123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).