(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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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).