1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one

C10H15BrN2O2 — CID 114640394

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCCOC
InChIInChI=1S/C10H15BrN2O2/c1-3-13-10(8(11)7-12-13)9(14)5-4-6-15-2/h7H,3-6H2,1-2H3
InChIKeyVHQYEIPOEHNVMT-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.27
Rot. Bonds6

About 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one

1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one (PubChem CID 114640394) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
PubChem CID114640394
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one
SMILESCCn1ncc(Br)c1C(=O)CCCOC
InChIInChI=1S/C10H15BrN2O2/c1-3-13-10(8(11)7-12-13)9(14)5-4-6-15-2/h7H,3-6H2,1-2H3
InChIKeyVHQYEIPOEHNVMT-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.27
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-1-ethylpyrazol-5-yl)-2-methoxyethanone
CID 114639502
4-bromo-1-ethyl-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 19476830
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
CID 103023528
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
CID 115803375
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-(4-bromo-1-ethylpyrazol-5-yl)hexan-3-one
CID 114663551
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(4-chlorophenoxy)ethanone
CID 105130160

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one (CID 114640394) is 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one is CCn1ncc(Br)c1C(=O)CCCOC.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one?
The InChIKey is VHQYEIPOEHNVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-3-13-10(8(11)7-12-13)9(14)5-4-6-15-2/h7H,3-6H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one?
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxybutan-1-one has a molecular weight of 275.15 g/mol, XLogP of 2.27, 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-ethylpyrazol-5-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 114640394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).