(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

C15H11N3O4 — CID 5378480

IUPAC(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C15H11N3O4/c1-10-14(9-13-3-2-8-22-13)15(19)17(16-10)11-4-6-12(7-5-11)18(20)21/h2-9H,1H3/b14-9+
InChIKeyHYFZSESNNGQYST-NTEUORMPSA-N
MW297.27 g/mol
LogP2.99
Rot. Bonds3

About (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 5378480) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID5378480
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C15H11N3O4/c1-10-14(9-13-3-2-8-22-13)15(19)17(16-10)11-4-6-12(7-5-11)18(20)21/h2-9H,1H3/b14-9+
InChIKeyHYFZSESNNGQYST-NTEUORMPSA-N
XLogP2.99
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (CID 5378480) is (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccco1.
What is the InChIKey of (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is HYFZSESNNGQYST-NTEUORMPSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-10-14(9-13-3-2-8-22-13)15(19)17(16-10)11-4-6-12(7-5-11)18(20)21/h2-9H,1H3/b14-9+.
What are the key properties of (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 297.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 5378480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).