6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H12FN3OS — CID 19934626

IUPAC6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(F)cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C18H12FN3OS/c19-16-11-20-17-15(10-21-22(17)18(16)23)12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-11,21H
InChIKeyACDIWWYYBYYOBD-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.98
Rot. Bonds3

About 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934626) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934626
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(F)cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C18H12FN3OS/c19-16-11-20-17-15(10-21-22(17)18(16)23)12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-11,21H
InChIKeyACDIWWYYBYYOBD-UHFFFAOYSA-N
XLogP3.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934626) is 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1c(F)cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ACDIWWYYBYYOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-16-11-20-17-15(10-21-22(17)18(16)23)12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-11,21H.
What are the key properties of 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 337.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).