5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one

C16H15F2N3OS — CID 71218058

IUPAC5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1c(=O)n(C(C)C)n2ccc(Sc3ccc(F)cc3F)nc12
InChIInChI=1S/C16H15F2N3OS/c1-9(2)21-16(22)10(3)15-19-14(6-7-20(15)21)23-13-5-4-11(17)8-12(13)18/h4-9H,1-3H3
InChIKeyHKDZLRALFQGQHQ-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.81
Rot. Bonds3

About 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one

5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 71218058) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one
PubChem CID71218058
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1c(=O)n(C(C)C)n2ccc(Sc3ccc(F)cc3F)nc12
InChIInChI=1S/C16H15F2N3OS/c1-9(2)21-16(22)10(3)15-19-14(6-7-20(15)21)23-13-5-4-11(17)8-12(13)18/h4-9H,1-3H3
InChIKeyHKDZLRALFQGQHQ-UHFFFAOYSA-N
XLogP3.81
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one (CID 71218058) is 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one is Cc1c(=O)n(C(C)C)n2ccc(Sc3ccc(F)cc3F)nc12.
What is the InChIKey of 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is HKDZLRALFQGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-9(2)21-16(22)10(3)15-19-14(6-7-20(15)21)23-13-5-4-11(17)8-12(13)18/h4-9H,1-3H3.
What are the key properties of 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one?
5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 335.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 71218058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).