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

C17H20N2O — CID 19557370

IUPAC(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20N2O/c1-4-19-16(11-12-18-19)9-10-17(20)15-7-5-14(6-8-15)13(2)3/h5-13H,4H2,1-3H3/b10-9+
InChIKeyPJARQMDBPMLUFT-MDZDMXLPSA-N
MW268.36 g/mol
LogP3.92
Rot. Bonds5

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

(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557370) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557370
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20N2O/c1-4-19-16(11-12-18-19)9-10-17(20)15-7-5-14(6-8-15)13(2)3/h5-13H,4H2,1-3H3/b10-9+
InChIKeyPJARQMDBPMLUFT-MDZDMXLPSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.92
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-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557370) is (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CCn1nccc1/C=C/C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is PJARQMDBPMLUFT-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20N2O/c1-4-19-16(11-12-18-19)9-10-17(20)15-7-5-14(6-8-15)13(2)3/h5-13H,4H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 268.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).