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

C29H35N3O2S — CID 21253093

IUPAC5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCCC(C)CCOCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C29H35N3O2S/c1-21(2)8-7-9-22(3)16-17-34-20-24-18-28(33)32-29(31-24)27(19-30-32)23-12-14-26(15-13-23)35-25-10-5-4-6-11-25/h4-6,10-15,18-19,21-22,30H,7-9,16-17,20H2,1-3H3
InChIKeyLXPUJMGZWSHCSQ-UHFFFAOYSA-N
MW489.69 g/mol
LogP7.21
Rot. Bonds12

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

5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253093) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253093
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCCC(C)CCOCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1
InChIInChI=1S/C29H35N3O2S/c1-21(2)8-7-9-22(3)16-17-34-20-24-18-28(33)32-29(31-24)27(19-30-32)23-12-14-26(15-13-23)35-25-10-5-4-6-11-25/h4-6,10-15,18-19,21-22,30H,7-9,16-17,20H2,1-3H3
InChIKeyLXPUJMGZWSHCSQ-UHFFFAOYSA-N
XLogP7.21
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 57.21
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

5-(methylsulfanylmethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 9799981
5-(methoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 9841952
5-(ethoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15521104
5-(cyclopentyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15521106
5-(cyclohexyloxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15521108
3-(4-phenylsulfanylphenyl)-5-(propan-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15521110
5-ethyl-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934663
3-(4-phenylsulfanylphenyl)-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 19934675
ethyl 2-(methoxymethyl)-7-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 19934701
5-(oxolan-2-yl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253108
5-(3-methoxypropyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253109
5-(2-ethoxyethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253111

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253093) is 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)CCCC(C)CCOCc1cc(=O)n2[nH]cc(-c3ccc(Sc4ccccc4)cc3)c2n1.
What is the InChIKey of 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LXPUJMGZWSHCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-21(2)8-7-9-22(3)16-17-34-20-24-18-28(33)32-29(31-24)27(19-30-32)23-12-14-26(15-13-23)35-25-10-5-4-6-11-25/h4-6,10-15,18-19,21-22,30H,7-9,16-17,20H2,1-3H3.
What are the key properties of 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 489.69 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).