1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone

C13H13BrN2O — CID 84617721

IUPAC1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(CBr)c(C)n2)cc1
InChIInChI=1S/C13H13BrN2O/c1-9-12(7-14)8-16(15-9)13-5-3-11(4-6-13)10(2)17/h3-6,8H,7H2,1-2H3
InChIKeyWDBJSYLKHUWNEQ-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.28
Rot. Bonds3

About 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone

1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone (PubChem CID 84617721) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
PubChem CID84617721
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(CBr)c(C)n2)cc1
InChIInChI=1S/C13H13BrN2O/c1-9-12(7-14)8-16(15-9)13-5-3-11(4-6-13)10(2)17/h3-6,8H,7H2,1-2H3
InChIKeyWDBJSYLKHUWNEQ-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(ethylaminomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84615201
4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole
CID 84617727
1-[1-(3-chloro-4-methylphenyl)-3-methylpyrazol-4-yl]propan-2-one
CID 116817841
1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 158783845
1-[4-(3-aminopyrazol-1-yl)phenyl]ethanone
CID 90435469
2-[1-(4-tert-butylphenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817761
[3-bromo-1-(4-methylphenyl)pyrazol-4-yl]methanol
CID 165072337
1-[4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-pyrazin-2-ylpiperazin-2-yl]phenyl]ethanone
CID 68739277
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127105
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 60511426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone (CID 84617721) is 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(CBr)c(C)n2)cc1.
What is the InChIKey of 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone?
The InChIKey is WDBJSYLKHUWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9-12(7-14)8-16(15-9)13-5-3-11(4-6-13)10(2)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone?
1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone has a molecular weight of 293.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 84617721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).