(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

C16H16N2O — CID 157139624

IUPAC(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIInChI=1S/C16H16N2O/c1-14(19)9-10-16-12-17-18(13-16)11-5-8-15-6-3-2-4-7-15/h2-10,12-13H,11H2,1H3/b8-5+,10-9+
InChIKeyJUAYNBQHJFTKNJ-CPSCNVPRSA-N
MW252.32 g/mol
LogP3.20
Rot. Bonds5

About (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (PubChem CID 157139624) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
PubChem CID157139624
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIInChI=1S/C16H16N2O/c1-14(19)9-10-16-12-17-18(13-16)11-5-8-15-6-3-2-4-7-15/h2-10,12-13H,11H2,1H3/b8-5+,10-9+
InChIKeyJUAYNBQHJFTKNJ-CPSCNVPRSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one
CID 141378131
N-methyl-1-[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methanamine
CID 155896567
3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
CID 68507886
2-[1-(3-phenylprop-2-enyl)pyrazol-4-yl]ethanamine
CID 178184391
(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
CID 158005518
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122240505
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
N-[4-(1-phenylpyrazol-4-yl)but-3-enyl]acetamide
CID 170489404
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
CID 9089193

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (CID 157139624) is (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is CC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The InChIKey is JUAYNBQHJFTKNJ-CPSCNVPRSA-N. The full InChI is InChI=1S/C16H16N2O/c1-14(19)9-10-16-12-17-18(13-16)11-5-8-15-6-3-2-4-7-15/h2-10,12-13H,11H2,1H3/b8-5+,10-9+.
What are the key properties of (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one has a molecular weight of 252.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 157139624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).