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

C22H21N3O2S — CID 15521110

IUPAC3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)OCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-15(2)27-14-17-12-21(26)25-22(24-17)20(13-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3
InChIKeyKYUUYXLNBDUXJU-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.77
Rot. Bonds6

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

3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 15521110) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID15521110
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)OCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-15(2)27-14-17-12-21(26)25-22(24-17)20(13-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3
InChIKeyKYUUYXLNBDUXJU-UHFFFAOYSA-N
XLogP4.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 15521110) is 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)OCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KYUUYXLNBDUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15(2)27-14-17-12-21(26)25-22(24-17)20(13-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-13,15,23H,14H2,1-2H3.
What are the key properties of 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 391.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 15521110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).