5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one

C20H17I2N3O4 — CID 3588434

IUPAC5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc(I)cc(I)c1O
InChIInChI=1S/C20H17I2N3O4/c1-20(2,3)18-15(9-11-8-12(21)10-16(22)17(11)26)19(27)24(23-18)13-4-6-14(7-5-13)25(28)29/h4-10,26H,1-3H3
InChIKeyHVMKEYUPSKZCHN-UHFFFAOYSA-N
MW617.18 g/mol
LogP5.34
Rot. Bonds3

About 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one

5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 3588434) has the molecular formula C20H17I2N3O4 and a molecular weight of 617.18 g/mol. Its IUPAC name is 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID3588434
Molecular FormulaC20H17I2N3O4
Molecular Weight617.18 g/mol
Exact Mass616.93
IUPAC Name5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc(I)cc(I)c1O
InChIInChI=1S/C20H17I2N3O4/c1-20(2,3)18-15(9-11-8-12(21)10-16(22)17(11)26)19(27)24(23-18)13-4-6-14(7-5-13)25(28)29/h4-10,26H,1-3H3
InChIKeyHVMKEYUPSKZCHN-UHFFFAOYSA-N
XLogP5.34
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.18
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one (CID 3588434) is 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one is CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cc(I)cc(I)c1O.
What is the InChIKey of 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is HVMKEYUPSKZCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17I2N3O4/c1-20(2,3)18-15(9-11-8-12(21)10-16(22)17(11)26)19(27)24(23-18)13-4-6-14(7-5-13)25(28)29/h4-10,26H,1-3H3.
What are the key properties of 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one?
5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 617.18 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 3588434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).