1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one

C16H20BrN3O — CID 116555306

IUPAC1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1nn(CC)c(CC(=O)CNc2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-3-14-16(17)15(20(4-2)19-14)10-13(21)11-18-12-8-6-5-7-9-12/h5-9,18H,3-4,10-11H2,1-2H3
InChIKeyRMUBOVNNPPMIOH-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.45
Rot. Bonds7

About 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one

1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one (PubChem CID 116555306) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
PubChem CID116555306
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
SMILESCCc1nn(CC)c(CC(=O)CNc2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-3-14-16(17)15(20(4-2)19-14)10-13(21)11-18-12-8-6-5-7-9-12/h5-9,18H,3-4,10-11H2,1-2H3
InChIKeyRMUBOVNNPPMIOH-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-anilino-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555433
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608410
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
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-methylimidazol-4-yl)ethanone
CID 82895109

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one (CID 116555306) is 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one is CCc1nn(CC)c(CC(=O)CNc2ccccc2)c1Br.
What is the InChIKey of 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one?
The InChIKey is RMUBOVNNPPMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-3-14-16(17)15(20(4-2)19-14)10-13(21)11-18-12-8-6-5-7-9-12/h5-9,18H,3-4,10-11H2,1-2H3.
What are the key properties of 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one?
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one has a molecular weight of 350.26 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 116555306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).