4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one

C12H20BrN3O — CID 116555845

IUPAC4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(C)N)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(5-2)15-10)7-9(17)6-8(3)14/h8H,4-7,14H2,1-3H3
InChIKeyXOCYXFVSEMYEDN-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.08
Rot. Bonds6

About 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one

4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one (PubChem CID 116555845) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
PubChem CID116555845
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(C)N)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(5-2)15-10)7-9(17)6-8(3)14/h8H,4-7,14H2,1-3H3
InChIKeyXOCYXFVSEMYEDN-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608410
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
CID 82895109
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one (CID 116555845) is 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one is CCc1nn(CC)c(CC(=O)CC(C)N)c1Br.
What is the InChIKey of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one?
The InChIKey is XOCYXFVSEMYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-10-12(13)11(16(5-2)15-10)7-9(17)6-8(3)14/h8H,4-7,14H2,1-3H3.
What are the key properties of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one?
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one has a molecular weight of 302.22 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one is sourced from PubChem (CID 116555845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).