methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate

C15H14N4O3 — CID 2445450

IUPACmethyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C15H14N4O3/c1-18-13-12(7-17-18)14(20)19(9-16-13)8-10-3-5-11(6-4-10)15(21)22-2/h3-7,9H,8H2,1-2H3
InChIKeyKAPFYFVWQXOEHJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.96
Rot. Bonds3

About methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate

methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate (PubChem CID 2445450) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate
PubChem CID2445450
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C15H14N4O3/c1-18-13-12(7-17-18)14(20)19(9-16-13)8-10-3-5-11(6-4-10)15(21)22-2/h3-7,9H,8H2,1-2H3
InChIKeyKAPFYFVWQXOEHJ-UHFFFAOYSA-N
XLogP0.96
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate (CID 2445450) is methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1.
What is the InChIKey of methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate?
The InChIKey is KAPFYFVWQXOEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-18-13-12(7-17-18)14(20)19(9-16-13)8-10-3-5-11(6-4-10)15(21)22-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate?
methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate has a molecular weight of 298.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate is sourced from PubChem (CID 2445450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).