5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H9F2N3OS — CID 24952757

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2cc[nH]n12
InChIInChI=1S/C13H9F2N3OS/c14-9-2-1-3-10(13(9)15)20-7-8-6-12(19)18-11(17-8)4-5-16-18/h1-6,16H,7H2
InChIKeyRTDKZWQIIVTOER-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.59
Rot. Bonds3

About 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24952757) has the molecular formula C13H9F2N3OS and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24952757
Molecular FormulaC13H9F2N3OS
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2cc[nH]n12
InChIInChI=1S/C13H9F2N3OS/c14-9-2-1-3-10(13(9)15)20-7-8-6-12(19)18-11(17-8)4-5-16-18/h1-6,16H,7H2
InChIKeyRTDKZWQIIVTOER-UHFFFAOYSA-N
XLogP2.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24952757) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2cc[nH]n12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RTDKZWQIIVTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3OS/c14-9-2-1-3-10(13(9)15)20-7-8-6-12(19)18-11(17-8)4-5-16-18/h1-6,16H,7H2.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 293.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24952757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).