5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H14F3N3OS — CID 171140476

IUPAC5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1ccc(-c2cc(=O)n3[nH]cc(-c4cccc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C20H14F3N3OS/c1-28-15-7-5-12(6-8-15)17-10-18(27)26-19(25-17)16(11-24-26)13-3-2-4-14(9-13)20(21,22)23/h2-11,24H,1H3
InChIKeyWMEQAWURFOOQNO-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.10
Rot. Bonds3

About 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171140476) has the molecular formula C20H14F3N3OS and a molecular weight of 401.41 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID171140476
Molecular FormulaC20H14F3N3OS
Molecular Weight401.41 g/mol
Exact Mass401.08
IUPAC Name5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1ccc(-c2cc(=O)n3[nH]cc(-c4cccc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C20H14F3N3OS/c1-28-15-7-5-12(6-8-15)17-10-18(27)26-19(25-17)16(11-24-26)13-3-2-4-14(9-13)20(21,22)23/h2-11,24H,1H3
InChIKeyWMEQAWURFOOQNO-UHFFFAOYSA-N
XLogP5.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171140476) is 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1ccc(-c2cc(=O)n3[nH]cc(-c4cccc(C(F)(F)F)c4)c3n2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WMEQAWURFOOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS/c1-28-15-7-5-12(6-8-15)17-10-18(27)26-19(25-17)16(11-24-26)13-3-2-4-14(9-13)20(21,22)23/h2-11,24H,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 401.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171140476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).