(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one

C25H22N4O3S — CID 76844642

IUPAC(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccccn1
InChIInChI=1S/C25H22N4O3S/c1-25(2,3)23-20(24(30)28(27-23)18-9-5-4-6-10-18)16-17-15-19(29(31)32)12-13-21(17)33-22-11-7-8-14-26-22/h4-16H,1-3H3/b20-16+
InChIKeyVGVIQKXEINXRRY-CAPFRKAQSA-N
MW458.54 g/mol
LogP5.97
Rot. Bonds5

About (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 76844642) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID76844642
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccccn1
InChIInChI=1S/C25H22N4O3S/c1-25(2,3)23-20(24(30)28(27-23)18-9-5-4-6-10-18)16-17-15-19(29(31)32)12-13-21(17)33-22-11-7-8-14-26-22/h4-16H,1-3H3/b20-16+
InChIKeyVGVIQKXEINXRRY-CAPFRKAQSA-N
XLogP5.97
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-tert-butyl-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 3588434
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598561
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292414
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292315
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
5-tert-butyl-2-phenylpyrazole-3,4-dione
CID 15351076
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571

Frequently Asked Questions

What is the IUPAC name of (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one (CID 76844642) is (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one is CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccccn1.
What is the InChIKey of (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is VGVIQKXEINXRRY-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-25(2,3)23-20(24(30)28(27-23)18-9-5-4-6-10-18)16-17-15-19(29(31)32)12-13-21(17)33-22-11-7-8-14-26-22/h4-16H,1-3H3/b20-16+.
What are the key properties of (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 458.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 76844642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).