(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one

C18H15N3O4 — CID 98084566

IUPAC(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-2-25-17-16(12-13-6-4-3-5-7-13)18(22)20(19-17)14-8-10-15(11-9-14)21(23)24/h3-12H,2H2,1H3/b16-12+
InChIKeyDTDQQLAHAUAAHO-FOWTUZBSSA-N
MW337.34 g/mol
LogP3.38
Rot. Bonds4

About (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one

(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 98084566) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID98084566
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-2-25-17-16(12-13-6-4-3-5-7-13)18(22)20(19-17)14-8-10-15(11-9-14)21(23)24/h3-12H,2H2,1H3/b16-12+
InChIKeyDTDQQLAHAUAAHO-FOWTUZBSSA-N
XLogP3.38
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.38
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-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one (CID 98084566) is (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one is CCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is DTDQQLAHAUAAHO-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-25-17-16(12-13-6-4-3-5-7-13)18(22)20(19-17)14-8-10-15(11-9-14)21(23)24/h3-12H,2H2,1H3/b16-12+.
What are the key properties of (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 337.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 98084566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).