1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H13N5O2S — CID 175492754

IUPAC1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccccc2o1
InChIInChI=1S/C19H13N5O2S/c25-19-12-9-22-24(18(12)20-11-21-19)14-6-2-4-8-16(14)27-10-17-23-13-5-1-3-7-15(13)26-17/h1-9,11H,10H2,(H,20,21,25)
InChIKeySTCXCXXNYLLMPA-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.54
Rot. Bonds4

About 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 175492754) has the molecular formula C19H13N5O2S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID175492754
Molecular FormulaC19H13N5O2S
Molecular Weight375.41 g/mol
Exact Mass375.08
IUPAC Name1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccccc2o1
InChIInChI=1S/C19H13N5O2S/c25-19-12-9-22-24(18(12)20-11-21-19)14-6-2-4-8-16(14)27-10-17-23-13-5-1-3-7-15(13)26-17/h1-9,11H,10H2,(H,20,21,25)
InChIKeySTCXCXXNYLLMPA-UHFFFAOYSA-N
XLogP3.54
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 175492754) is 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1cnn2-c1ccccc1SCc1nc2ccccc2o1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is STCXCXXNYLLMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S/c25-19-12-9-22-24(18(12)20-11-21-19)14-6-2-4-8-16(14)27-10-17-23-13-5-1-3-7-15(13)26-17/h1-9,11H,10H2,(H,20,21,25).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 375.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 175492754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).