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

C14H13FN2O — CID 19551229

IUPAC(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O/c1-2-17-10-9-13(16-17)7-8-14(18)11-3-5-12(15)6-4-11/h3-10H,2H2,1H3/b8-7+
InChIKeyYFZOMUHXBDZQMI-BQYQJAHWSA-N
MW244.27 g/mol
LogP2.94
Rot. Bonds4

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

(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19551229) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19551229
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O/c1-2-17-10-9-13(16-17)7-8-14(18)11-3-5-12(15)6-4-11/h3-10H,2H2,1H3/b8-7+
InChIKeyYFZOMUHXBDZQMI-BQYQJAHWSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 19551229) is (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one is CCn1ccc(/C=C/C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is YFZOMUHXBDZQMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-2-17-10-9-13(16-17)7-8-14(18)11-3-5-12(15)6-4-11/h3-10H,2H2,1H3/b8-7+.
What are the key properties of (E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 244.27 g/mol, XLogP of 2.94, 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-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19551229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).