(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H11Cl2N3O3 — CID 50873004

IUPAC(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-13(17(23)21(20-10)12-5-3-2-4-6-12)7-11-8-16(22(24)25)15(19)9-14(11)18/h2-9H,1H3/b13-7+
InChIKeyOCWQWKIINKAYQX-NTUHNPAUSA-N
MW376.20 g/mol
LogP4.71
Rot. Bonds3

About (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 50873004) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID50873004
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-13(17(23)21(20-10)12-5-3-2-4-6-12)7-11-8-16(22(24)25)15(19)9-14(11)18/h2-9H,1H3/b13-7+
InChIKeyOCWQWKIINKAYQX-NTUHNPAUSA-N
XLogP4.71
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 50873004) is (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OCWQWKIINKAYQX-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c1-10-13(17(23)21(20-10)12-5-3-2-4-6-12)7-11-8-16(22(24)25)15(19)9-14(11)18/h2-9H,1H3/b13-7+.
What are the key properties of (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 376.20 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 50873004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).