1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one

C16H21N3O — CID 116549421

IUPAC1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)Cc2ccc(N)cc2)n1
InChIInChI=1S/C16H21N3O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11,17H2,1-2H3
InChIKeyFNKNEQQARBJIJW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one

1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one (PubChem CID 116549421) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
PubChem CID116549421
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)Cc2ccc(N)cc2)n1
InChIInChI=1S/C16H21N3O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11,17H2,1-2H3
InChIKeyFNKNEQQARBJIJW-UHFFFAOYSA-N
XLogP2.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 116605642
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
1-(1-butan-2-ylpyrazol-3-yl)-4-(propan-2-ylamino)butan-2-one
CID 116556354
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105105441
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(3,4-dimethylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773333
1-(1-butan-2-ylpyrazol-3-yl)-5-methoxyhexan-2-one
CID 105105528
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one (CID 116549421) is 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one is CCC(C)n1ccc(CC(=O)Cc2ccc(N)cc2)n1.
What is the InChIKey of 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one?
The InChIKey is FNKNEQQARBJIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-12(2)19-9-8-15(18-19)11-16(20)10-13-4-6-14(17)7-5-13/h4-9,12H,3,10-11,17H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one?
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 116549421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).