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

C12H20BrN3O — CID 116554748

IUPAC3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
SMILESCCCC(N)C(=O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H20BrN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h8H,4-7,14H2,1-3H3
InChIKeyJARPSDSVMZZYMI-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.98
Rot. Bonds6

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

3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one (PubChem CID 116554748) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
PubChem CID116554748
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
SMILESCCCC(N)C(=O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H20BrN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h8H,4-7,14H2,1-3H3
InChIKeyJARPSDSVMZZYMI-UHFFFAOYSA-N
XLogP1.98
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
(2R)-2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702766
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
CID 83226584
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
CID 107976985
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
CID 116606780
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
CID 116607102

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one?
The IUPAC name of 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one (CID 116554748) is 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one is CCCC(N)C(=O)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one?
The InChIKey is JARPSDSVMZZYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h8H,4-7,14H2,1-3H3.
What are the key properties of 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one?
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one has a molecular weight of 302.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one is sourced from PubChem (CID 116554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).