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

C15H26BrN3O — CID 116578138

IUPAC7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C15H26BrN3O/c1-4-12(8-9-17)6-7-13(20)10-14-15(16)11(3)18-19(14)5-2/h12H,4-10,17H2,1-3H3
InChIKeyWMDFBNSRZQAKGL-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.24
Rot. Bonds9

About 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one

7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one (PubChem CID 116578138) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
PubChem CID116578138
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C15H26BrN3O/c1-4-12(8-9-17)6-7-13(20)10-14-15(16)11(3)18-19(14)5-2/h12H,4-10,17H2,1-3H3
InChIKeyWMDFBNSRZQAKGL-UHFFFAOYSA-N
XLogP3.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578251
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
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4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
CID 104681049
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574171
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
CID 116707683
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79593134

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one?
The IUPAC name of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one (CID 116578138) is 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one?
The canonical SMILES for 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one is CCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one?
The InChIKey is WMDFBNSRZQAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-4-12(8-9-17)6-7-13(20)10-14-15(16)11(3)18-19(14)5-2/h12H,4-10,17H2,1-3H3.
What are the key properties of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one?
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one has a molecular weight of 344.30 g/mol, XLogP of 3.24, 9 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-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one is sourced from PubChem (CID 116578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).