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

C16H20BrN3O — CID 116552989

IUPAC4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CC(N)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-3-20-15(16(17)11(2)19-20)10-13(21)9-14(18)12-7-5-4-6-8-12/h4-8,14H,3,9-10,18H2,1-2H3
InChIKeySTZYEJKXIMXWEO-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.18
Rot. Bonds6

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

4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one (PubChem CID 116552989) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
PubChem CID116552989
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CC(N)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-3-20-15(16(17)11(2)19-20)10-13(21)9-14(18)12-7-5-4-6-8-12/h4-8,14H,3,9-10,18H2,1-2H3
InChIKeySTZYEJKXIMXWEO-UHFFFAOYSA-N
XLogP3.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
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3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
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(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
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4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355449
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one (CID 116552989) is 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one is CCn1nc(C)c(Br)c1CC(=O)CC(N)c1ccccc1.
What is the InChIKey of 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one?
The InChIKey is STZYEJKXIMXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-3-20-15(16(17)11(2)19-20)10-13(21)9-14(18)12-7-5-4-6-8-12/h4-8,14H,3,9-10,18H2,1-2H3.
What are the key properties of 4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one?
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one has a molecular weight of 350.26 g/mol, XLogP of 3.18, 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-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 116552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).