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

C23H21N5O5 — CID 647961

IUPACethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C23H21N5O5/c1-3-33-23(31)17-6-4-5-7-19(17)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)15-8-10-16(32-2)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyJIZODNNFXSSBCH-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.41
Rot. Bonds7

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

ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (PubChem CID 647961) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
PubChem CID647961
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Nameethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C23H21N5O5/c1-3-33-23(31)17-6-4-5-7-19(17)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)15-8-10-16(32-2)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,26,29)
InChIKeyJIZODNNFXSSBCH-UHFFFAOYSA-N
XLogP2.41
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate (CID 647961) is ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O.
What is the InChIKey of ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
The InChIKey is JIZODNNFXSSBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-3-33-23(31)17-6-4-5-7-19(17)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)15-8-10-16(32-2)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate has a molecular weight of 447.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 647961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).