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

C24H23N3O2S — CID 15521106

IUPAC5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C24H23N3O2S/c28-23-14-18(16-29-19-6-4-5-7-19)26-24-22(15-25-27(23)24)17-10-12-21(13-11-17)30-20-8-2-1-3-9-20/h1-3,8-15,19,25H,4-7,16H2
InChIKeyHOBXHUNEYQVLLB-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.30
Rot. Bonds6

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

5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 15521106) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID15521106
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COC2CCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C24H23N3O2S/c28-23-14-18(16-29-19-6-4-5-7-19)26-24-22(15-25-27(23)24)17-10-12-21(13-11-17)30-20-8-2-1-3-9-20/h1-3,8-15,19,25H,4-7,16H2
InChIKeyHOBXHUNEYQVLLB-UHFFFAOYSA-N
XLogP5.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 15521106) is 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COC2CCCC2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HOBXHUNEYQVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-23-14-18(16-29-19-6-4-5-7-19)26-24-22(15-25-27(23)24)17-10-12-21(13-11-17)30-20-8-2-1-3-9-20/h1-3,8-15,19,25H,4-7,16H2.
What are the key properties of 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 417.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 15521106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).