6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H18N4OS — CID 135449168

IUPAC6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H18N4OS/c1-4-11(3)22-16-18-14-13(15(21)19-16)9-17-20(14)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,18,19,21)
InChIKeyXVPBLANCKAPBTR-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.31
Rot. Bonds4

About 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135449168) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135449168
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H18N4OS/c1-4-11(3)22-16-18-14-13(15(21)19-16)9-17-20(14)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,18,19,21)
InChIKeyXVPBLANCKAPBTR-UHFFFAOYSA-N
XLogP3.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135449168) is 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1.
What is the InChIKey of 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XVPBLANCKAPBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-11(3)22-16-18-14-13(15(21)19-16)9-17-20(14)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,18,19,21).
What are the key properties of 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylsulfanyl-1-(4-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135449168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).