1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone

C13H13BrN2O — CID 158199384

IUPAC1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIDFBOYRRLWDOLW-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone

1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone (PubChem CID 158199384) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone
PubChem CID158199384
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIDFBOYRRLWDOLW-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489968
4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone
CID 158199378
4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 135319075
N-(4-bromophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859670
N-[(4-bromophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 43003333
4-amino-N-[(4-bromophenyl)methyl]-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076563
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 112529158
4-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 107868791
N-[1-(4-bromophenyl)propan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 47210931
2-[3-(4-bromophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82489297
N-[1-(4-bromophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112842470

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone (CID 158199384) is 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone is CC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone?
The InChIKey is IDFBOYRRLWDOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone?
1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone has a molecular weight of 293.16 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 158199384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).