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

C20H17N5O6 — CID 5290483

IUPAC(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O6/c26-20-18(13-14-2-1-3-17(12-14)25(29)30)19(22-8-10-31-11-9-22)21-23(20)15-4-6-16(7-5-15)24(27)28/h1-7,12-13H,8-11H2/b18-13+
InChIKeyUPDKHKBGAGMXEM-QGOAFFKASA-N
MW423.39 g/mol
LogP2.58
Rot. Bonds4

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

(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (PubChem CID 5290483) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
PubChem CID5290483
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O6/c26-20-18(13-14-2-1-3-17(12-14)25(29)30)19(22-8-10-31-11-9-22)21-23(20)15-4-6-16(7-5-15)24(27)28/h1-7,12-13H,8-11H2/b18-13+
InChIKeyUPDKHKBGAGMXEM-QGOAFFKASA-N
XLogP2.58
TPSA131.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
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'}, {'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-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (CID 5290483) is (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The InChIKey is UPDKHKBGAGMXEM-QGOAFFKASA-N. The full InChI is InChI=1S/C20H17N5O6/c26-20-18(13-14-2-1-3-17(12-14)25(29)30)19(22-8-10-31-11-9-22)21-23(20)15-4-6-16(7-5-15)24(27)28/h1-7,12-13H,8-11H2/b18-13+.
What are the key properties of (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one has a molecular weight of 423.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5290483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).