(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one

C16H16N2O2 — CID 69177687

IUPAC(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/C1=CCC(C)O1
InChIInChI=1S/C16H16N2O2/c1-11-8-9-14(20-11)10-15-12(2)17-18(16(15)19)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/b15-10+
InChIKeyWKQXDPNIBLWNHF-XNTDXEJSSA-N
MW268.32 g/mol
LogP3.03
Rot. Bonds2

About (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 69177687) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID69177687
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/C1=CCC(C)O1
InChIInChI=1S/C16H16N2O2/c1-11-8-9-14(20-11)10-15-12(2)17-18(16(15)19)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/b15-10+
InChIKeyWKQXDPNIBLWNHF-XNTDXEJSSA-N
XLogP3.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6373429
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
(4Z)-4-(3H-indol-2-ylmethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 5410041
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 70272256
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one (CID 69177687) is (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/C1=CCC(C)O1.
What is the InChIKey of (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is WKQXDPNIBLWNHF-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-8-9-14(20-11)10-15-12(2)17-18(16(15)19)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3/b15-10+.
What are the key properties of (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 268.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 69177687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).