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

C12H20BrN3O — CID 116555735

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
SMILESCCc1nn(C)c(CC(=O)CCCNC)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(17)6-5-7-14-2/h14H,4-8H2,1-3H3
InChIKeyLYCMLHHKGVXTPI-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.86
Rot. Bonds7

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one (PubChem CID 116555735) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
PubChem CID116555735
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
SMILESCCc1nn(C)c(CC(=O)CCCNC)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(17)6-5-7-14-2/h14H,4-8H2,1-3H3
InChIKeyLYCMLHHKGVXTPI-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
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1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
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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)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
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1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one (CID 116555735) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one is CCc1nn(C)c(CC(=O)CCCNC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one?
The InChIKey is LYCMLHHKGVXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(3)15-10)8-9(17)6-5-7-14-2/h14H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one has a molecular weight of 302.22 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 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)-5-(methylamino)pentan-2-one is sourced from PubChem (CID 116555735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).