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

C15H13F2N3OS — CID 72948071

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12
InChIInChI=1S/C15H13F2N3OS/c1-2-9-7-18-20-13(21)6-10(19-15(9)20)8-22-12-5-3-4-11(16)14(12)17/h3-7,18H,2,8H2,1H3
InChIKeyVXYLPAQYLQWXMJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.16
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 72948071) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID72948071
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12
InChIInChI=1S/C15H13F2N3OS/c1-2-9-7-18-20-13(21)6-10(19-15(9)20)8-22-12-5-3-4-11(16)14(12)17/h3-7,18H,2,8H2,1H3
InChIKeyVXYLPAQYLQWXMJ-UHFFFAOYSA-N
XLogP3.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.16
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]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 72948071) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1c[nH]n2c(=O)cc(CSc3cccc(F)c3F)nc12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VXYLPAQYLQWXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-2-9-7-18-20-13(21)6-10(19-15(9)20)8-22-12-5-3-4-11(16)14(12)17/h3-7,18H,2,8H2,1H3.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 321.35 g/mol, XLogP of 3.16, 4 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]-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 72948071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).