(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one

C20H14IN3O2 — CID 16582082

IUPAC(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2I)=N/C1=C\c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H14IN3O2/c21-17-9-5-4-8-16(17)19-23-18(20(25)26-19)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/b18-10-
InChIKeyOHTBPRCJCFSTQJ-ZDLGFXPLSA-N
MW455.26 g/mol
LogP3.88
Rot. Bonds4

About (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one

(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (PubChem CID 16582082) has the molecular formula C20H14IN3O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
PubChem CID16582082
Molecular FormulaC20H14IN3O2
Molecular Weight455.26 g/mol
Exact Mass455.01
IUPAC Name(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2I)=N/C1=C\c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H14IN3O2/c21-17-9-5-4-8-16(17)19-23-18(20(25)26-19)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/b18-10-
InChIKeyOHTBPRCJCFSTQJ-ZDLGFXPLSA-N
XLogP3.88
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2826184
(4Z)-4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-2-(3,5-dimethoxyphenyl)-1,3-oxazol-5-one
CID 24586788
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669520
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
(4E)-2-(2-iodophenyl)-4-[[4-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]methylidene]-1,3-oxazol-5-one
CID 155172274
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (CID 16582082) is (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2I)=N/C1=C\c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is OHTBPRCJCFSTQJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H14IN3O2/c21-17-9-5-4-8-16(17)19-23-18(20(25)26-19)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/b18-10-.
What are the key properties of (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 455.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 16582082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).