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

C16H16N4O3S — CID 135515104

IUPACmethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
SMILESCCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C16H16N4O3S/c1-3-12(15(22)23-2)24-16-18-13-11(14(21)19-16)9-17-20(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,18,19,21)
InChIKeyDUTFCCNJYVVJGB-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.15
Rot. Bonds5

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

methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate (PubChem CID 135515104) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
PubChem CID135515104
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
SMILESCCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C16H16N4O3S/c1-3-12(15(22)23-2)24-16-18-13-11(14(21)19-16)9-17-20(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,18,19,21)
InChIKeyDUTFCCNJYVVJGB-UHFFFAOYSA-N
XLogP2.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.15
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)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate (CID 135515104) is methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate is CCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
The InChIKey is DUTFCCNJYVVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-12(15(22)23-2)24-16-18-13-11(14(21)19-16)9-17-20(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,18,19,21).
What are the key properties of methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate has a molecular weight of 344.40 g/mol, XLogP of 2.15, 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)sulfanyl]butanoate is sourced from PubChem (CID 135515104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).