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

C22H21N3O2S — CID 21253111

IUPAC5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-2-27-13-12-17-14-21(26)25-22(24-17)20(15-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,14-15,23H,2,12-13H2,1H3
InChIKeyNKJVAZZMWBGRQS-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.42
Rot. Bonds7

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

5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253111) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253111
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCOCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C22H21N3O2S/c1-2-27-13-12-17-14-21(26)25-22(24-17)20(15-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,14-15,23H,2,12-13H2,1H3
InChIKeyNKJVAZZMWBGRQS-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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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253111) is 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCOCCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NKJVAZZMWBGRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-27-13-12-17-14-21(26)25-22(24-17)20(15-23-25)16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,14-15,23H,2,12-13H2,1H3.
What are the key properties of 5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(2-ethoxyethyl)-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-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).