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

C13H21BrN2O2 — CID 79197154

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(C)(C)OC)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-6-9-12(14)10(16(7-2)15-9)8-11(17)13(3,4)18-5/h6-8H2,1-5H3
InChIKeyPUPDUVZEAVMIRZ-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.76
Rot. Bonds6

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

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (PubChem CID 79197154) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
PubChem CID79197154
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(C)(C)OC)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-6-9-12(14)10(16(7-2)15-9)8-11(17)13(3,4)18-5/h6-8H2,1-5H3
InChIKeyPUPDUVZEAVMIRZ-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.76
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-methylpentan-2-one
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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
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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-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-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (CID 79197154) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one is CCc1nn(CC)c(CC(=O)C(C)(C)OC)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is PUPDUVZEAVMIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-6-9-12(14)10(16(7-2)15-9)8-11(17)13(3,4)18-5/h6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 317.23 g/mol, XLogP of 2.76, 6 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-methylbutan-2-one is sourced from PubChem (CID 79197154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).