(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one

C17H21N3O — CID 116605642

IUPAC(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
SMILESCCC(C)n1ccc(CC(=O)/C=C/c2ccc(N)cc2)n1
InChIInChI=1S/C17H21N3O/c1-3-13(2)20-11-10-16(19-20)12-17(21)9-6-14-4-7-15(18)8-5-14/h4-11,13H,3,12,18H2,1-2H3/b9-6+
InChIKeyHDNOQGUSVBBBAG-RMKNXTFCSA-N
MW283.38 g/mol
LogP3.26
Rot. Bonds6

About (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one

(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one (PubChem CID 116605642) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
PubChem CID116605642
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
SMILESCCC(C)n1ccc(CC(=O)/C=C/c2ccc(N)cc2)n1
InChIInChI=1S/C17H21N3O/c1-3-13(2)20-11-10-16(19-20)12-17(21)9-6-14-4-7-15(18)8-5-14/h4-11,13H,3,12,18H2,1-2H3/b9-6+
InChIKeyHDNOQGUSVBBBAG-RMKNXTFCSA-N
XLogP3.26
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116601130
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
5-amino-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzamide
CID 106956243
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567499

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one (CID 116605642) is (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one is CCC(C)n1ccc(CC(=O)/C=C/c2ccc(N)cc2)n1.
What is the InChIKey of (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
The InChIKey is HDNOQGUSVBBBAG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-13(2)20-11-10-16(19-20)12-17(21)9-6-14-4-7-15(18)8-5-14/h4-11,13H,3,12,18H2,1-2H3/b9-6+.
What are the key properties of (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one?
(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one has a molecular weight of 283.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one is sourced from PubChem (CID 116605642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).