(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one

C20H23ClN2O — CID 19567417

IUPAC(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1nn(C)cc1Cl
InChIInChI=1S/C20H23ClN2O/c1-3-4-6-9-17(14-16-10-7-5-8-11-16)12-13-19(24)20-18(21)15-23(2)22-20/h5,7-8,10-15H,3-4,6,9H2,1-2H3/b13-12+,17-14-
InChIKeyOYUKNQJZSDGDBV-SQCSQLHISA-N
MW342.87 g/mol
LogP5.48
Rot. Bonds8

About (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one

(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one (PubChem CID 19567417) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one.

Molecular Properties

Compound Name(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one
PubChem CID19567417
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1nn(C)cc1Cl
InChIInChI=1S/C20H23ClN2O/c1-3-4-6-9-17(14-16-10-7-5-8-11-16)12-13-19(24)20-18(21)15-23(2)22-20/h5,7-8,10-15H,3-4,6,9H2,1-2H3/b13-12+,17-14-
InChIKeyOYUKNQJZSDGDBV-SQCSQLHISA-N
XLogP5.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
CID 19541231
(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
CID 19571079
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one
CID 19566856
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(2E)-2-benzylideneheptanoic acid
CID 14318164
(NZ)-N-[(2E)-2-benzylideneheptylidene]hydroxylamine
CID 5356023
(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
CID 135262726
1-chloro-2-[(Z)-1-phenyloct-1-en-2-yl]benzene
CID 101104759
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
CID 139785086
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one?
The IUPAC name of (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one (CID 19567417) is (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one.
What is the SMILES notation for (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one?
The canonical SMILES for (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one is CCCCCC(=C/c1ccccc1)/C=C/C(=O)c1nn(C)cc1Cl.
What is the InChIKey of (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one?
The InChIKey is OYUKNQJZSDGDBV-SQCSQLHISA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-3-4-6-9-17(14-16-10-7-5-8-11-16)12-13-19(24)20-18(21)15-23(2)22-20/h5,7-8,10-15H,3-4,6,9H2,1-2H3/b13-12+,17-14-.
What are the key properties of (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one?
(E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one has a molecular weight of 342.87 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-benzylidene-1-(4-chloro-1-methylpyrazol-3-yl)non-2-en-1-one is sourced from PubChem (CID 19567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).