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

C21H18N4O4 — CID 137258314

IUPACpropan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate
SMILESCC(C)OC(=O)c1ccc(Oc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O4/c1-13(2)28-20(27)14-8-10-16(11-9-14)29-21-23-18-17(19(26)24-21)12-22-25(18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,24,26)
InChIKeyXLBLRSZLWKEIPK-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.47
Rot. Bonds5

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

propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate (PubChem CID 137258314) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate
PubChem CID137258314
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namepropan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate
SMILESCC(C)OC(=O)c1ccc(Oc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H18N4O4/c1-13(2)28-20(27)14-8-10-16(11-9-14)29-21-23-18-17(19(26)24-21)12-22-25(18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,24,26)
InChIKeyXLBLRSZLWKEIPK-UHFFFAOYSA-N
XLogP3.47
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzamide
CID 137258332
6-(4-fluoro-3-methylphenoxy)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137248379
6-(4-methoxyphenyl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135426480
6-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]-3,4-dihydro-1H-quinolin-2-one
CID 137272683
propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]piperidine-1-carboxylate
CID 137263059
6-(5-bromo-2-chlorophenoxy)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258082
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889541
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate?
The IUPAC name of propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate (CID 137258314) is propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate is CC(C)OC(=O)c1ccc(Oc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate?
The InChIKey is XLBLRSZLWKEIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13(2)28-20(27)14-8-10-16(11-9-14)29-21-23-18-17(19(26)24-21)12-22-25(18)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,24,26).
What are the key properties of propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate?
propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)oxy]benzoate is sourced from PubChem (CID 137258314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).