2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone

C14H15BrN2OS — CID 62129406

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C14H15BrN2OS/c1-9-14(15)10(2)17(16-9)8-13(18)11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyRZSCIVILACKIGF-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 62129406) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID62129406
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C14H15BrN2OS/c1-9-14(15)10(2)17(16-9)8-13(18)11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyRZSCIVILACKIGF-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 62129406) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is RZSCIVILACKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-9-14(15)10(2)17(16-9)8-13(18)11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 339.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 62129406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).