methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate

C20H16N4O4 — CID 162671385

IUPACmethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H16N4O4/c1-27-20(26)14-9-5-6-10-16(14)28-12-17-22-18-15(19(25)23-17)11-21-24(18)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,23,25)
InChIKeyOFDUSMVPGGANBN-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate

methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate (PubChem CID 162671385) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate
PubChem CID162671385
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H16N4O4/c1-27-20(26)14-9-5-6-10-16(14)28-12-17-22-18-15(19(25)23-17)11-21-24(18)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,23,25)
InChIKeyOFDUSMVPGGANBN-UHFFFAOYSA-N
XLogP2.47
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate?
The IUPAC name of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate (CID 162671385) is methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate.
What is the SMILES notation for methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate?
The canonical SMILES for methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate is COC(=O)c1ccccc1OCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate?
The InChIKey is OFDUSMVPGGANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-27-20(26)14-9-5-6-10-16(14)28-12-17-22-18-15(19(25)23-17)11-21-24(18)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,23,25).
What are the key properties of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate?
methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate has a molecular weight of 376.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate is sourced from PubChem (CID 162671385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).