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

C15H26BrN3O — CID 116608410

IUPAC4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(N)C(C)(C)C)c1Br
InChIInChI=1S/C15H26BrN3O/c1-6-11-14(16)12(19(7-2)18-11)8-10(20)9-13(17)15(3,4)5/h13H,6-9,17H2,1-5H3
InChIKeyDSLKHKJDEQBSQJ-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.10
Rot. Bonds6

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

4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one (PubChem CID 116608410) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
PubChem CID116608410
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
SMILESCCc1nn(CC)c(CC(=O)CC(N)C(C)(C)C)c1Br
InChIInChI=1S/C15H26BrN3O/c1-6-11-14(16)12(19(7-2)18-11)8-10(20)9-13(17)15(3,4)5/h13H,6-9,17H2,1-5H3
InChIKeyDSLKHKJDEQBSQJ-UHFFFAOYSA-N
XLogP3.10
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
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1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
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1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one (CID 116608410) is 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one is CCc1nn(CC)c(CC(=O)CC(N)C(C)(C)C)c1Br.
What is the InChIKey of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
The InChIKey is DSLKHKJDEQBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-6-11-14(16)12(19(7-2)18-11)8-10(20)9-13(17)15(3,4)5/h13H,6-9,17H2,1-5H3.
What are the key properties of 4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one?
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one has a molecular weight of 344.30 g/mol, XLogP of 3.10, 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)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116608410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).