(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

C18H14N4O6 — CID 98084542

IUPAC(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6/c1-2-28-17-16(11-12-4-3-5-15(10-12)22(26)27)18(23)20(19-17)13-6-8-14(9-7-13)21(24)25/h3-11H,2H2,1H3/b16-11+
InChIKeyNRBZESQYEFGHOC-LFIBNONCSA-N
MW382.33 g/mol
LogP3.28
Rot. Bonds5

About (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (PubChem CID 98084542) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
PubChem CID98084542
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6/c1-2-28-17-16(11-12-4-3-5-15(10-12)22(26)27)18(23)20(19-17)13-6-8-14(9-7-13)21(24)25/h3-11H,2H2,1H3/b16-11+
InChIKeyNRBZESQYEFGHOC-LFIBNONCSA-N
XLogP3.28
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (CID 98084542) is (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is CCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The InChIKey is NRBZESQYEFGHOC-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14N4O6/c1-2-28-17-16(11-12-4-3-5-15(10-12)22(26)27)18(23)20(19-17)13-6-8-14(9-7-13)21(24)25/h3-11H,2H2,1H3/b16-11+.
What are the key properties of (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one has a molecular weight of 382.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 98084542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).