1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one

C11H17BrN2O2 — CID 103023528

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
SMILESCCn1ncc(Br)c1C(=O)CC(C)(C)OC
InChIInChI=1S/C11H17BrN2O2/c1-5-14-10(8(12)7-13-14)9(15)6-11(2,3)16-4/h7H,5-6H2,1-4H3
InChIKeyGMYYSJSHYBKRSF-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.66
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one

1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103023528) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
PubChem CID103023528
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
SMILESCCn1ncc(Br)c1C(=O)CC(C)(C)OC
InChIInChI=1S/C11H17BrN2O2/c1-5-14-10(8(12)7-13-14)9(15)6-11(2,3)16-4/h7H,5-6H2,1-4H3
InChIKeyGMYYSJSHYBKRSF-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methoxyethanone
CID 114639502
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114640394
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromophenyl)methanone
CID 114639062
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
CID 115803375
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
CID 105130160
1-(4-bromo-1-ethylpyrazol-5-yl)-2-ethoxypropan-1-one
CID 114640288
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
CID 114642645
4-bromo-1-ethyl-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 19476830

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one (CID 103023528) is 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one is CCn1ncc(Br)c1C(=O)CC(C)(C)OC.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is GMYYSJSHYBKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-5-14-10(8(12)7-13-14)9(15)6-11(2,3)16-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one?
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 289.17 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103023528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).