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

C19H12F3N3OS — CID 19934617

IUPAC3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C19H12F3N3OS/c20-19(21,22)16-10-17(26)25-18(24-16)15(11-23-25)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11,23H
InChIKeyBEZQLHKUPWCMJW-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.86
Rot. Bonds3

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

3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934617) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934617
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C19H12F3N3OS/c20-19(21,22)16-10-17(26)25-18(24-16)15(11-23-25)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11,23H
InChIKeyBEZQLHKUPWCMJW-UHFFFAOYSA-N
XLogP4.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934617) is 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BEZQLHKUPWCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c20-19(21,22)16-10-17(26)25-18(24-16)15(11-23-25)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11,23H.
What are the key properties of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 387.39 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).