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

C12H19BrN2O2 — CID 105107719

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H19BrN2O2/c1-4-10-12(13)11(15(3)14-10)8-9(16)6-7-17-5-2/h4-8H2,1-3H3
InChIKeyCBAUWWURLBEDOL-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.28
Rot. Bonds7

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one (PubChem CID 105107719) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
PubChem CID105107719
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H19BrN2O2/c1-4-10-12(13)11(15(3)14-10)8-9(16)6-7-17-5-2/h4-8H2,1-3H3
InChIKeyCBAUWWURLBEDOL-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
CID 105107735
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
CID 105107726
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine
CID 105157635
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116554748

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one (CID 105107719) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one is CCOCCC(=O)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one?
The InChIKey is CBAUWWURLBEDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-4-10-12(13)11(15(3)14-10)8-9(16)6-7-17-5-2/h4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one has a molecular weight of 303.20 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one is sourced from PubChem (CID 105107719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).