4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one

C16H20BrN3O — CID 114669251

IUPAC4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3
InChIKeyJLMJADHVKNEYTJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.89
Rot. Bonds6

About 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one

4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one (PubChem CID 114669251) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
PubChem CID114669251
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
SMILESCC(C)n1ncc(Br)c1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H20BrN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3
InChIKeyJLMJADHVKNEYTJ-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 115805173
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
CID 114671070
4-amino-1,4-diphenylbutan-1-one
CID 116570833
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
(4-bromo-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639812
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641023
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The IUPAC name of 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one (CID 114669251) is 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The canonical SMILES for 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one is CC(C)n1ncc(Br)c1C(=O)CCC(N)c1ccccc1.
What is the InChIKey of 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The InChIKey is JLMJADHVKNEYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3.
What are the key properties of 4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one has a molecular weight of 350.26 g/mol, XLogP of 3.89, 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-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 114669251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).