(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one

C18H12N6O4 — CID 7341819

IUPAC(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1
InChIInChI=1S/C18H12N6O4/c1-9-14(16(25)24(21-9)18-19-22-23-20-18)7-12-3-5-15(28-12)10-2-4-13-11(6-10)8-27-17(13)26/h2-7H,8H2,1H3,(H,19,20,22,23)/b14-7-
InChIKeyVSYUXSIYJZANAE-AUWJEWJLSA-N
MW376.33 g/mol
LogP1.94
Rot. Bonds3

About (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one

(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one (PubChem CID 7341819) has the molecular formula C18H12N6O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
PubChem CID7341819
Molecular FormulaC18H12N6O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1
InChIInChI=1S/C18H12N6O4/c1-9-14(16(25)24(21-9)18-19-22-23-20-18)7-12-3-5-15(28-12)10-2-4-13-11(6-10)8-27-17(13)26/h2-7H,8H2,1H3,(H,19,20,22,23)/b14-7-
InChIKeyVSYUXSIYJZANAE-AUWJEWJLSA-N
XLogP1.94
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 6522103
(4E)-5-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 19629417
benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 21230871
(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 45105359
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
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 50887952
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 6530597
3-methylidene-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1,2-oxazolidin-5-one
CID 3326572
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one (CID 7341819) is (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one is CC1=NN(c2nn[nH]n2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1.
What is the InChIKey of (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The InChIKey is VSYUXSIYJZANAE-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12N6O4/c1-9-14(16(25)24(21-9)18-19-22-23-20-18)7-12-3-5-15(28-12)10-2-4-13-11(6-10)8-27-17(13)26/h2-7H,8H2,1H3,(H,19,20,22,23)/b14-7-.
What are the key properties of (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one?
(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one has a molecular weight of 376.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one is sourced from PubChem (CID 7341819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).