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

C14H12FN3OS — CID 24952048

IUPAC5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3cccc(F)c3)cc(=O)n2[nH]1
InChIInChI=1S/C14H12FN3OS/c1-9-5-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-3-10(15)6-12/h2-7,17H,8H2,1H3
InChIKeyQWVKKGRLIBXDQA-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.76
Rot. Bonds3

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

5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24952048) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24952048
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3cccc(F)c3)cc(=O)n2[nH]1
InChIInChI=1S/C14H12FN3OS/c1-9-5-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-3-10(15)6-12/h2-7,17H,8H2,1H3
InChIKeyQWVKKGRLIBXDQA-UHFFFAOYSA-N
XLogP2.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24952048) is 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CSc3cccc(F)c3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QWVKKGRLIBXDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-9-5-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-3-10(15)6-12/h2-7,17H,8H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 289.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24952048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).