(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one

C18H13ClN2O — CID 24970913

IUPAC(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H13ClN2O/c19-16-7-2-14(3-8-16)4-11-18(22)15-5-9-17(10-6-15)21-13-1-12-20-21/h1-13H/b11-4+
InChIKeyROOXHMHJCDETHZ-NYYWCZLTSA-N
MW308.77 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 24970913) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
PubChem CID24970913
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H13ClN2O/c19-16-7-2-14(3-8-16)4-11-18(22)15-5-9-17(10-6-15)21-13-1-12-20-21/h1-13H/b11-4+
InChIKeyROOXHMHJCDETHZ-NYYWCZLTSA-N
XLogP4.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one (CID 24970913) is (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is ROOXHMHJCDETHZ-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-16-7-2-14(3-8-16)4-11-18(22)15-5-9-17(10-6-15)21-13-1-12-20-21/h1-13H/b11-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 308.77 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 24970913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).