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

C25H19N3O2S — CID 21253143

IUPAC5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccccc2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C25H19N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h1-16,26H,17H2
InChIKeyDDWDXCYNIGSOSV-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.42
Rot. Bonds6

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

5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253143) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253143
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2ccccc2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C25H19N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h1-16,26H,17H2
InChIKeyDDWDXCYNIGSOSV-UHFFFAOYSA-N
XLogP5.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methoxyphenyl)-2-methyl-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7-ol
CID 16420782
2-(Phenoxymethyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-ol
CID 17583597
5-Benzyl-2-(phenoxymethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 17580147
3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253107
3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70221241
5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15521108
6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934669
7-Hydroxy-6-(4-methoxyphenyl)-3-(4-phenylthiophenyl)pyrazolo[1,5-a]pyrimidine
CID 19934676
6-[(4-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934678
6-[(3-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934687
7-Hydroxy-3-(3-methoxy-4-phenylthiophenyl)pyrazolo[1,5-a]pyrimidine
CID 19934696
6-[(2-methoxyphenyl)methyl]-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934714

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253143) is 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2ccccc2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DDWDXCYNIGSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-24-15-19(17-30-20-7-3-1-4-8-20)27-25-23(16-26-28(24)25)18-11-13-22(14-12-18)31-21-9-5-2-6-10-21/h1-16,26H,17H2.
What are the key properties of 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 425.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).