6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H19N3O2S — CID 19934669

IUPAC6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1-c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n2c1=O
InChIInChI=1S/C25H19N3O2S/c1-30-23-10-6-5-9-20(23)22-15-26-24-21(16-27-28(24)25(22)29)17-11-13-19(14-12-17)31-18-7-3-2-4-8-18/h2-16,27H,1H3
InChIKeyXIZOZDUZHXCRKH-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.52
Rot. Bonds5

About 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 19934669) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID19934669
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1-c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n2c1=O
InChIInChI=1S/C25H19N3O2S/c1-30-23-10-6-5-9-20(23)22-15-26-24-21(16-27-28(24)25(22)29)17-11-13-19(14-12-17)31-18-7-3-2-4-8-18/h2-16,27H,1H3
InChIKeyXIZOZDUZHXCRKH-UHFFFAOYSA-N
XLogP5.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 19934669) is 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccccc1-c1cnc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n2c1=O.
What is the InChIKey of 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XIZOZDUZHXCRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-30-23-10-6-5-9-20(23)22-15-26-24-21(16-27-28(24)25(22)29)17-11-13-19(14-12-17)31-18-7-3-2-4-8-18/h2-16,27H,1H3.
What are the key properties of 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 425.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19934669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).