(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C16H18N2O — CID 19543580

IUPAC(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cnn(CC)c2)cc1
InChIInChI=1S/C16H18N2O/c1-3-13-5-7-14(8-6-13)9-10-16(19)15-11-17-18(4-2)12-15/h5-12H,3-4H2,1-2H3/b10-9+
InChIKeyZVGIPOGTUPKUIR-MDZDMXLPSA-N
MW254.33 g/mol
LogP3.36
Rot. Bonds5

About (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543580) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543580
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cnn(CC)c2)cc1
InChIInChI=1S/C16H18N2O/c1-3-13-5-7-14(8-6-13)9-10-16(19)15-11-17-18(4-2)12-15/h5-12H,3-4H2,1-2H3/b10-9+
InChIKeyZVGIPOGTUPKUIR-MDZDMXLPSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.36
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

3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
CID 76951433
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19543580) is (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)c2cnn(CC)c2)cc1.
What is the InChIKey of (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZVGIPOGTUPKUIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-13-5-7-14(8-6-13)9-10-16(19)15-11-17-18(4-2)12-15/h5-12H,3-4H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).