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

C22H21N3O2S — CID 21253109

IUPAC5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-27-13-5-6-17-14-21(26)25-22(24-17)20(15-23-25)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18/h2-4,7-12,14-15,23H,5-6,13H2,1H3
InChIKeyKJOKNTSIEMWQSO-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.42
Rot. Bonds7

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

5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253109) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253109
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-27-13-5-6-17-14-21(26)25-22(24-17)20(15-23-25)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18/h2-4,7-12,14-15,23H,5-6,13H2,1H3
InChIKeyKJOKNTSIEMWQSO-UHFFFAOYSA-N
XLogP4.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-{[(4-methylphenyl)sulfanyl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 7339995
2-ethyl-3-(4-fluorophenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16421503
3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 10620815
3-(4-fluorophenyl)-2-methyl-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16488179
7-Hydroxy-5-trifluoromethyl-3-(4-phenylthiophenyl)pyrazolo[1,5-a]pyrimidine
CID 19934617
6-fluoro-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934626
3-(4-phenylsulfanylphenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934682
5-[(2,3-difluorophenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24952414
3-benzyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24952763
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 68605414
3-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171140456
5-(4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171140476

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253109) is 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KJOKNTSIEMWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-27-13-5-6-17-14-21(26)25-22(24-17)20(15-23-25)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18/h2-4,7-12,14-15,23H,5-6,13H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 391.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).