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

C11H18BrN3O2 — CID 116593988

IUPAC3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(N)COC
InChIInChI=1S/C11H18BrN3O2/c1-4-15-9(11(12)7(2)14-15)5-10(16)8(13)6-17-3/h8H,4-6,13H2,1-3H3
InChIKeyYNBWAWDXOKUQAR-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.06
Rot. Bonds6

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

3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one (PubChem CID 116593988) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
PubChem CID116593988
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(N)COC
InChIInChI=1S/C11H18BrN3O2/c1-4-15-9(11(12)7(2)14-15)5-10(16)8(13)6-17-3/h8H,4-6,13H2,1-3H3
InChIKeyYNBWAWDXOKUQAR-UHFFFAOYSA-N
XLogP1.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one?
The IUPAC name of 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one (CID 116593988) is 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one.
What is the SMILES notation for 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one?
The canonical SMILES for 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one is CCn1nc(C)c(Br)c1CC(=O)C(N)COC.
What is the InChIKey of 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one?
The InChIKey is YNBWAWDXOKUQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-4-15-9(11(12)7(2)14-15)5-10(16)8(13)6-17-3/h8H,4-6,13H2,1-3H3.
What are the key properties of 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one?
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one has a molecular weight of 304.19 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one is sourced from PubChem (CID 116593988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).