1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone

C21H18N4O2S — CID 985863

IUPAC1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone
SMILESCSc1nc(Oc2cccc3ccccc23)cc(-n2ncc(C(C)=O)c2C)n1
InChIInChI=1S/C21H18N4O2S/c1-13-17(14(2)26)12-22-25(13)19-11-20(24-21(23-19)28-3)27-18-10-6-8-15-7-4-5-9-16(15)18/h4-12H,1-3H3
InChIKeyXWNQHEZRLZTJTM-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.84
Rot. Bonds5

About 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone

1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone (PubChem CID 985863) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone
PubChem CID985863
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone
SMILESCSc1nc(Oc2cccc3ccccc23)cc(-n2ncc(C(C)=O)c2C)n1
InChIInChI=1S/C21H18N4O2S/c1-13-17(14(2)26)12-22-25(13)19-11-20(24-21(23-19)28-3)27-18-10-6-8-15-7-4-5-9-16(15)18/h4-12H,1-3H3
InChIKeyXWNQHEZRLZTJTM-UHFFFAOYSA-N
XLogP4.84
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone (CID 985863) is 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone is CSc1nc(Oc2cccc3ccccc23)cc(-n2ncc(C(C)=O)c2C)n1.
What is the InChIKey of 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone?
The InChIKey is XWNQHEZRLZTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-17(14(2)26)12-22-25(13)19-11-20(24-21(23-19)28-3)27-18-10-6-8-15-7-4-5-9-16(15)18/h4-12H,1-3H3.
What are the key properties of 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone?
1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone has a molecular weight of 390.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(2-methylsulfanyl-6-naphthalen-1-yloxypyrimidin-4-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).