7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one

C14H24BrN3O — CID 116574883

IUPAC7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
SMILESCc1nn(C)c(CC(=O)CCC(C)(C)CCN)c1Br
InChIInChI=1S/C14H24BrN3O/c1-10-13(15)12(18(4)17-10)9-11(19)5-6-14(2,3)7-8-16/h5-9,16H2,1-4H3
InChIKeyZGMMOVXOKRGRGB-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.76
Rot. Bonds7

About 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one

7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one (PubChem CID 116574883) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
PubChem CID116574883
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
SMILESCc1nn(C)c(CC(=O)CCC(C)(C)CCN)c1Br
InChIInChI=1S/C14H24BrN3O/c1-10-13(15)12(18(4)17-10)9-11(19)5-6-14(2,3)7-8-16/h5-9,16H2,1-4H3
InChIKeyZGMMOVXOKRGRGB-UHFFFAOYSA-N
XLogP2.76
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Bromo-1,3-dimethylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65855774
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65864163
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65869036
3-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65869631
3-(4-Bromo-1,3-diethylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65886622
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65889343
3-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65889933
1-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65891908
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79952988
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79953727
1-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79954594
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79954598

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The IUPAC name of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one (CID 116574883) is 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The canonical SMILES for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one is Cc1nn(C)c(CC(=O)CCC(C)(C)CCN)c1Br.
What is the InChIKey of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
The InChIKey is ZGMMOVXOKRGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-10-13(15)12(18(4)17-10)9-11(19)5-6-14(2,3)7-8-16/h5-9,16H2,1-4H3.
What are the key properties of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one?
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one has a molecular weight of 330.27 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one is sourced from PubChem (CID 116574883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).