(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one

C19H24N2O2S — CID 170854744

IUPAC(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one
SMILESCC(C)(C)C(=O)C(/C(=C\c1ccccc1)n1cccn1)=S(C)(C)=O
InChIInChI=1S/C19H24N2O2S/c1-19(2,3)18(22)17(24(4,5)23)16(21-13-9-12-20-21)14-15-10-7-6-8-11-15/h6-14H,1-5H3/b16-14+
InChIKeyVFVBQNJLPSZXPJ-JQIJEIRASA-N
MW344.48 g/mol
LogP3.21
Rot. Bonds4

About (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one

(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one (PubChem CID 170854744) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one.

Molecular Properties

Compound Name(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one
PubChem CID170854744
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one
SMILESCC(C)(C)C(=O)C(/C(=C\c1ccccc1)n1cccn1)=S(C)(C)=O
InChIInChI=1S/C19H24N2O2S/c1-19(2,3)18(22)17(24(4,5)23)16(21-13-9-12-20-21)14-15-10-7-6-8-11-15/h6-14H,1-5H3/b16-14+
InChIKeyVFVBQNJLPSZXPJ-JQIJEIRASA-N
XLogP3.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2,7,7-tetramethyl-5-pyrazol-1-yloct-5-en-3-one
CID 170854781
(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
CID 178067984
(Z)-1-phenyl-2-pyrazol-1-yloct-1-en-3-one
CID 178068014
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038
(E)-6-[dimethyl(oxo)-λ6-sulfanylidene]-9,9-dimethyl-4,4-dipropyl-7-pyrazol-1-yldec-7-en-5-one
CID 170854798
(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one
CID 178067988
(Z)-3-phenyl-2-pyrazol-1-yl-1-thiophen-2-ylprop-2-en-1-one
CID 178068010
(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen
CID 168937963
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
(Z)-1-(4-iodophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 130273685
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
2-benzylidene-3,3-dimethylbutanamide
CID 67615260

Frequently Asked Questions

What is the IUPAC name of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one?
The IUPAC name of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one (CID 170854744) is (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one.
What is the SMILES notation for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one?
The canonical SMILES for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one is CC(C)(C)C(=O)C(/C(=C\c1ccccc1)n1cccn1)=S(C)(C)=O.
What is the InChIKey of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one?
The InChIKey is VFVBQNJLPSZXPJ-JQIJEIRASA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-19(2,3)18(22)17(24(4,5)23)16(21-13-9-12-20-21)14-15-10-7-6-8-11-15/h6-14H,1-5H3/b16-14+.
What are the key properties of (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one?
(E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one has a molecular weight of 344.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[dimethyl(oxo)-λ6-sulfanylidene]-2,2-dimethyl-6-phenyl-5-pyrazol-1-ylhex-5-en-3-one is sourced from PubChem (CID 170854744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).