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

C19H17N3O3 — CID 6538028

IUPAC(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCCc1ccc(N2N=C(C)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H17N3O3/c1-3-14-7-9-16(10-8-14)21-19(23)18(13(2)20-21)12-15-5-4-6-17(11-15)22(24)25/h4-12H,3H2,1-2H3/b18-12+
InChIKeyXXNLZKLRHTZDFG-LDADJPATSA-N
MW335.36 g/mol
LogP3.96
Rot. Bonds4

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

(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (PubChem CID 6538028) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
PubChem CID6538028
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCCc1ccc(N2N=C(C)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C19H17N3O3/c1-3-14-7-9-16(10-8-14)21-19(23)18(13(2)20-21)12-15-5-4-6-17(11-15)22(24)25/h4-12H,3H2,1-2H3/b18-12+
InChIKeyXXNLZKLRHTZDFG-LDADJPATSA-N
XLogP3.96
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
CID 154298148
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214116
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 6154169
5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (CID 6538028) is (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is CCc1ccc(N2N=C(C)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The InChIKey is XXNLZKLRHTZDFG-LDADJPATSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-3-14-7-9-16(10-8-14)21-19(23)18(13(2)20-21)12-15-5-4-6-17(11-15)22(24)25/h4-12H,3H2,1-2H3/b18-12+.
What are the key properties of (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one has a molecular weight of 335.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 6538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).