1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone

C13H13BrN2O2 — CID 115793305

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccn(C)n2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-16-6-5-10(15-16)8-12(17)9-3-4-13(18-2)11(14)7-9/h3-7H,8H2,1-2H3
InChIKeyZBRJKGONLDXHQB-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone (PubChem CID 115793305) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
PubChem CID115793305
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccn(C)n2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-16-6-5-10(15-16)8-12(17)9-3-4-13(18-2)11(14)7-9/h3-7H,8H2,1-2H3
InChIKeyZBRJKGONLDXHQB-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869703
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317
2-(1-methylpyrazol-3-yl)-1-(2,4,5-trimethoxyphenyl)ethanone
CID 115793115
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869123
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872635
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63490270
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone (CID 115793305) is 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone is COc1ccc(C(=O)Cc2ccn(C)n2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is ZBRJKGONLDXHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-6-5-10(15-16)8-12(17)9-3-4-13(18-2)11(14)7-9/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 309.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 115793305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).