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

C13H17BrN4O — CID 82895109

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cncn2C)c1Br
InChIInChI=1S/C13H17BrN4O/c1-4-9-13(14)10(18(5-2)16-9)6-12(19)11-7-15-8-17(11)3/h7-8H,4-6H2,1-3H3
InChIKeyUXDHUMJXSXUCMV-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.39
Rot. Bonds5

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

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone (PubChem CID 82895109) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
PubChem CID82895109
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)c2cncn2C)c1Br
InChIInChI=1S/C13H17BrN4O/c1-4-9-13(14)10(18(5-2)16-9)6-12(19)11-7-15-8-17(11)3/h7-8H,4-6H2,1-3H3
InChIKeyUXDHUMJXSXUCMV-UHFFFAOYSA-N
XLogP2.39
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105111691
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105111793
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
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
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105111680
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
2-(5-bromo-3-pyridinyl)-1-(3-methylimidazol-4-yl)ethanone
CID 104799352

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone (CID 82895109) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone is CCc1nn(CC)c(CC(=O)c2cncn2C)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone?
The InChIKey is UXDHUMJXSXUCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-4-9-13(14)10(18(5-2)16-9)6-12(19)11-7-15-8-17(11)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone has a molecular weight of 325.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 82895109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).