1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one

C14H23BrN2O2 — CID 116746772

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(C)(CC)OC)c1Br
InChIInChI=1S/C14H23BrN2O2/c1-6-10-13(15)11(17(8-3)16-10)9-12(18)14(4,7-2)19-5/h6-9H2,1-5H3
InChIKeyOTNGSUYOLRFUOH-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.15
Rot. Bonds7

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one (PubChem CID 116746772) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
PubChem CID116746772
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(C)(CC)OC)c1Br
InChIInChI=1S/C14H23BrN2O2/c1-6-10-13(15)11(17(8-3)16-10)9-12(18)14(4,7-2)19-5/h6-9H2,1-5H3
InChIKeyOTNGSUYOLRFUOH-UHFFFAOYSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
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-methylsulfonylpropan-2-one
CID 112694982
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(4-methoxypyrrolidin-2-yl)ethanone
CID 116560553
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757908

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one (CID 116746772) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one is CCc1nn(CC)c(CC(=O)C(C)(CC)OC)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one?
The InChIKey is OTNGSUYOLRFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-6-10-13(15)11(17(8-3)16-10)9-12(18)14(4,7-2)19-5/h6-9H2,1-5H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one has a molecular weight of 331.25 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).