ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate

C24H24N4O5 — CID 162660109

IUPACethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H24N4O5/c1-5-32-23(30)24(2,3)33-18-10-6-15(7-11-18)20-26-21-19(22(29)27-20)14-25-28(21)16-8-12-17(31-4)13-9-16/h6-14H,5H2,1-4H3,(H,26,27,29)
InChIKeyFIVAUDOKVCNIIO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate (PubChem CID 162660109) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate
PubChem CID162660109
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Nameethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H24N4O5/c1-5-32-23(30)24(2,3)33-18-10-6-15(7-11-18)20-26-21-19(22(29)27-20)14-25-28(21)16-8-12-17(31-4)13-9-16/h6-14H,5H2,1-4H3,(H,26,27,29)
InChIKeyFIVAUDOKVCNIIO-UHFFFAOYSA-N
XLogP3.50
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate (CID 162660109) is ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(OC)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate?
The InChIKey is FIVAUDOKVCNIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-5-32-23(30)24(2,3)33-18-10-6-15(7-11-18)20-26-21-19(22(29)27-20)14-25-28(21)16-8-12-17(31-4)13-9-16/h6-14H,5H2,1-4H3,(H,26,27,29).
What are the key properties of ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate has a molecular weight of 448.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 162660109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).