1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone

C13H13BrN2OS — CID 62913056

IUPAC1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C)nn2C)c(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3
InChIKeyGAVWRJDCMOJTSV-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.84
Rot. Bonds3

About 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone

1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone (PubChem CID 62913056) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
PubChem CID62913056
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C)nn2C)c(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3
InChIKeyGAVWRJDCMOJTSV-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone (CID 62913056) is 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2cc(C)nn2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone?
The InChIKey is GAVWRJDCMOJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3.
What are the key properties of 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone?
1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone has a molecular weight of 325.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 62913056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).