1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one

C13H21BrN2O2 — CID 116707683

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O2/c1-5-12(18-7-3)11(17)8-10-13(14)9(4)15-16(10)6-2/h12H,5-8H2,1-4H3
InChIKeyCFZIOSQLBYJDBE-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.90
Rot. Bonds7

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one (PubChem CID 116707683) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
PubChem CID116707683
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O2/c1-5-12(18-7-3)11(17)8-10-13(14)9(4)15-16(10)6-2/h12H,5-8H2,1-4H3
InChIKeyCFZIOSQLBYJDBE-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574171
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114980136
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one (CID 116707683) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one?
The InChIKey is CFZIOSQLBYJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-5-12(18-7-3)11(17)8-10-13(14)9(4)15-16(10)6-2/h12H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one has a molecular weight of 317.23 g/mol, XLogP of 2.90, 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-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one is sourced from PubChem (CID 116707683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).