(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one

C23H16N2O5 — CID 50887952

IUPAC(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)OCOC3=O)o1
InChIInChI=1S/C23H16N2O5/c1-14-19(22(26)25(24-14)16-5-3-2-4-6-16)12-17-8-10-20(30-17)15-7-9-18-21(11-15)28-13-29-23(18)27/h2-12H,13H2,1H3/b19-12-
InChIKeyXAIDVYLXXVAAQE-UNOMPAQXSA-N
MW400.39 g/mol
LogP4.26
Rot. Bonds3

About (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one

(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 50887952) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID50887952
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)OCOC3=O)o1
InChIInChI=1S/C23H16N2O5/c1-14-19(22(26)25(24-14)16-5-3-2-4-6-16)12-17-8-10-20(30-17)15-7-9-18-21(11-15)28-13-29-23(18)27/h2-12H,13H2,1H3/b19-12-
InChIKeyXAIDVYLXXVAAQE-UNOMPAQXSA-N
XLogP4.26
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 6522103
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 45105359
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 21215081
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one (CID 50887952) is (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)OCOC3=O)o1.
What is the InChIKey of (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is XAIDVYLXXVAAQE-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-14-19(22(26)25(24-14)16-5-3-2-4-6-16)12-17-8-10-20(30-17)15-7-9-18-21(11-15)28-13-29-23(18)27/h2-12H,13H2,1H3/b19-12-.
What are the key properties of (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 400.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 50887952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).