2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone

C16H18Br2N2O — CID 107984540

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cccc(C)c2Br)c1Br
InChIInChI=1S/C16H18Br2N2O/c1-4-12-16(18)13(20(5-2)19-12)9-14(21)11-8-6-7-10(3)15(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXPPSGTASNRCQGG-UHFFFAOYSA-N
MW414.14 g/mol
LogP4.72
Rot. Bonds5

About 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone (PubChem CID 107984540) has the molecular formula C16H18Br2N2O and a molecular weight of 414.14 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
PubChem CID107984540
Molecular FormulaC16H18Br2N2O
Molecular Weight414.14 g/mol
Exact Mass411.98
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cccc(C)c2Br)c1Br
InChIInChI=1S/C16H18Br2N2O/c1-4-12-16(18)13(20(5-2)19-12)9-14(21)11-8-6-7-10(3)15(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXPPSGTASNRCQGG-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-5-fluorophenyl)ethanone
CID 115779453
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105111793
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
CID 82895109
1-(2-bromo-3-methylphenyl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107982894
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(2-bromo-3-methylphenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 107984553
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105111691

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone (CID 107984540) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone is CCc1nn(CC)c(CC(=O)c2cccc(C)c2Br)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone?
The InChIKey is XPPSGTASNRCQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O/c1-4-12-16(18)13(20(5-2)19-12)9-14(21)11-8-6-7-10(3)15(11)17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone has a molecular weight of 414.14 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone is sourced from PubChem (CID 107984540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).