(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one

C13H10N2O2 — CID 95907165

IUPAC(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one
SMILESCn1cc(/C=C2/C(=O)Oc3ccccc32)cn1
InChIInChI=1S/C13H10N2O2/c1-15-8-9(7-14-15)6-11-10-4-2-3-5-12(10)17-13(11)16/h2-8H,1H3/b11-6+
InChIKeyCITABTMJKNCWRJ-IZZDOVSWSA-N
MW226.24 g/mol
LogP1.88
Rot. Bonds1

About (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one

(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one (PubChem CID 95907165) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one
PubChem CID95907165
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one
SMILESCn1cc(/C=C2/C(=O)Oc3ccccc32)cn1
InChIInChI=1S/C13H10N2O2/c1-15-8-9(7-14-15)6-11-10-4-2-3-5-12(10)17-13(11)16/h2-8H,1H3/b11-6+
InChIKeyCITABTMJKNCWRJ-IZZDOVSWSA-N
XLogP1.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 97353987
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214
3-propylidene-1-benzofuran-2-one
CID 141094787
(2E,5E)-2,5-bis[(1-methylpyrazol-4-yl)methylidene]cyclopentan-1-one
CID 6211073
(3Z)-5-chloro-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
CID 17404110
(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 75407034
(4E)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 86809119
(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one
CID 95930485
(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 134024255
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 17024892
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 94468993

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one?
The IUPAC name of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one (CID 95907165) is (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one?
The canonical SMILES for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one is Cn1cc(/C=C2/C(=O)Oc3ccccc32)cn1.
What is the InChIKey of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one?
The InChIKey is CITABTMJKNCWRJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-15-8-9(7-14-15)6-11-10-4-2-3-5-12(10)17-13(11)16/h2-8H,1H3/b11-6+.
What are the key properties of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one?
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one has a molecular weight of 226.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 95907165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).