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

C15H26BrN3O — CID 116574171

IUPAC7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)CCCC(C)N
InChIInChI=1S/C15H26BrN3O/c1-5-19-13(15(16)12(4)18-19)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3
InChIKeyHHOIEXSBRUOSPZ-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.24
Rot. Bonds8

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

7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one (PubChem CID 116574171) 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)-3-methyloctan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
PubChem CID116574171
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)CCCC(C)N
InChIInChI=1S/C15H26BrN3O/c1-5-19-13(15(16)12(4)18-19)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3
InChIKeyHHOIEXSBRUOSPZ-UHFFFAOYSA-N
XLogP3.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
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5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116594833
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
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1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
CID 81189891
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one?
The IUPAC name of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one (CID 116574171) is 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one.
What is the SMILES notation for 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one?
The canonical SMILES for 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one is CCn1nc(C)c(Br)c1CC(=O)C(C)CCCC(C)N.
What is the InChIKey of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one?
The InChIKey is HHOIEXSBRUOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-5-19-13(15(16)12(4)18-19)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3.
What are the key properties of 7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one?
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one has a molecular weight of 344.30 g/mol, XLogP of 3.24, 8 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)-3-methyloctan-2-one is sourced from PubChem (CID 116574171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).