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

C13H13BrN2O — CID 10902440

IUPAC1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyXHVBMZZBTMGMMC-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.15
Rot. Bonds3

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

1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 10902440) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID10902440
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyXHVBMZZBTMGMMC-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 10902440) is 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is XHVBMZZBTMGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9-7-10(2)16(15-9)8-13(17)11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 293.16 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 10902440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).