1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C15H18N2OS — CID 114975739

IUPAC1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCSc1ccc(C(=O)Cc2ccn(C(C)C)n2)cc1
InChIInChI=1S/C15H18N2OS/c1-11(2)17-9-8-13(16-17)10-15(18)12-4-6-14(19-3)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyAIJHGUOHTISURI-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114975739) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID114975739
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCSc1ccc(C(=O)Cc2ccn(C(C)C)n2)cc1
InChIInChI=1S/C15H18N2OS/c1-11(2)17-9-8-13(16-17)10-15(18)12-4-6-14(19-3)7-5-12/h4-9,11H,10H2,1-3H3
InChIKeyAIJHGUOHTISURI-UHFFFAOYSA-N
XLogP3.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 114975739) is 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CSc1ccc(C(=O)Cc2ccn(C(C)C)n2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is AIJHGUOHTISURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11(2)17-9-8-13(16-17)10-15(18)12-4-6-14(19-3)7-5-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 274.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114975739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).