(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C25H16N4O4 — CID 12021347

IUPAC(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16N4O4/c30-25-22(26-24(33-25)17-8-3-1-4-9-17)15-19-16-28(20-11-5-2-6-12-20)27-23(19)18-10-7-13-21(14-18)29(31)32/h1-16H/b22-15-
InChIKeyIAIBFWFBGLUTNL-JCMHNJIXSA-N
MW436.43 g/mol
LogP4.79
Rot. Bonds5

About (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 12021347) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID12021347
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC Name(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H16N4O4/c30-25-22(26-24(33-25)17-8-3-1-4-9-17)15-19-16-28(20-11-5-2-6-12-20)27-23(19)18-10-7-13-21(14-18)29(31)32/h1-16H/b22-15-
InChIKeyIAIBFWFBGLUTNL-JCMHNJIXSA-N
XLogP4.79
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5344385
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2329401
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6967278

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 12021347) is (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is IAIBFWFBGLUTNL-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H16N4O4/c30-25-22(26-24(33-25)17-8-3-1-4-9-17)15-19-16-28(20-11-5-2-6-12-20)27-23(19)18-10-7-13-21(14-18)29(31)32/h1-16H/b22-15-.
What are the key properties of (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 436.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 12021347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).