1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one

C14H21BrN2O — CID 103447397

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1c(Br)c(CC)nn1CC
InChIInChI=1S/C14H21BrN2O/c1-5-10(6-2)13(18)9-12-14(15)11(7-3)16-17(12)8-4/h5H,6-9H2,1-4H3
InChIKeyYVYSWLZOIRHVSG-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one (PubChem CID 103447397) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
PubChem CID103447397
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1c(Br)c(CC)nn1CC
InChIInChI=1S/C14H21BrN2O/c1-5-10(6-2)13(18)9-12-14(15)11(7-3)16-17(12)8-4/h5H,6-9H2,1-4H3
InChIKeyYVYSWLZOIRHVSG-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608410
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
CID 82895109
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105111680
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-methylamino]propan-1-ol
CID 114230746

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one (CID 103447397) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one is CC=C(CC)C(=O)Cc1c(Br)c(CC)nn1CC.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one?
The InChIKey is YVYSWLZOIRHVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-5-10(6-2)13(18)9-12-14(15)11(7-3)16-17(12)8-4/h5H,6-9H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one has a molecular weight of 313.24 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one is sourced from PubChem (CID 103447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).