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

C15H16N2O — CID 19584527

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H16N2O/c1-3-17-11-13(10-16-17)6-9-15(18)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3/b9-6+
InChIKeyWTOUHRLEQTXBHD-RMKNXTFCSA-N
MW240.31 g/mol
LogP3.11
Rot. Bonds4

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

(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 19584527) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID19584527
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C15H16N2O/c1-3-17-11-13(10-16-17)6-9-15(18)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3/b9-6+
InChIKeyWTOUHRLEQTXBHD-RMKNXTFCSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.11
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)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19562963
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
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
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(Z)-N-cyclohexyl-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 98220062
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19544850

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 19584527) is (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WTOUHRLEQTXBHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16N2O/c1-3-17-11-13(10-16-17)6-9-15(18)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 240.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19584527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).