1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

C15H16BrClN2O — CID 114329787

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2c(C)nn(C)c2Cl)cc(C)c1Br
InChIInChI=1S/C15H16BrClN2O/c1-8-5-11(6-9(2)14(8)16)13(20)7-12-10(3)18-19(4)15(12)17/h5-6H,7H2,1-4H3
InChIKeyGMCFGWPJTMRSHR-UHFFFAOYSA-N
MW355.66 g/mol
LogP4.19
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 114329787) has the molecular formula C15H16BrClN2O and a molecular weight of 355.66 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID114329787
Molecular FormulaC15H16BrClN2O
Molecular Weight355.66 g/mol
Exact Mass354.01
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2c(C)nn(C)c2Cl)cc(C)c1Br
InChIInChI=1S/C15H16BrClN2O/c1-8-5-11(6-9(2)14(8)16)13(20)7-12-10(3)18-19(4)15(12)17/h5-6H,7H2,1-4H3
InChIKeyGMCFGWPJTMRSHR-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.66
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 115799634
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 107538217
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115799492
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[5-(hydroxymethyl)-2-methylphenyl]acetamide
CID 110028080
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 114329680
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105128260

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (CID 114329787) is 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is Cc1cc(C(=O)Cc2c(C)nn(C)c2Cl)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is GMCFGWPJTMRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O/c1-8-5-11(6-9(2)14(8)16)13(20)7-12-10(3)18-19(4)15(12)17/h5-6H,7H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 355.66 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114329787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).