4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

C29H26N4O4S — CID 2329401

IUPAC4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C29H26N4O4S/c1-3-32(4-2)38(35,36)25-17-15-22(16-18-25)28-30-26(29(34)37-28)19-23-20-33(24-13-9-6-10-14-24)31-27(23)21-11-7-5-8-12-21/h5-20H,3-4H2,1-2H3/b26-19+
InChIKeyPDVTVZGYOYPICL-LGUFXXKBSA-N
MW526.62 g/mol
LogP4.91
Rot. Bonds8

About 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2329401) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2329401
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C29H26N4O4S/c1-3-32(4-2)38(35,36)25-17-15-22(16-18-25)28-30-26(29(34)37-28)19-23-20-33(24-13-9-6-10-14-24)31-27(23)21-11-7-5-8-12-21/h5-20H,3-4H2,1-2H3/b26-19+
InChIKeyPDVTVZGYOYPICL-LGUFXXKBSA-N
XLogP4.91
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5344385
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570
(4Z)-4-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1351866
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2322900
N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 1402717
4-[4-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 4277040
4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 98149060
4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 26497408
N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 2002121
4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 2857587
N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
CID 25469025

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 2329401) is 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is PDVTVZGYOYPICL-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-3-32(4-2)38(35,36)25-17-15-22(16-18-25)28-30-26(29(34)37-28)19-23-20-33(24-13-9-6-10-14-24)31-27(23)21-11-7-5-8-12-21/h5-20H,3-4H2,1-2H3/b26-19+.
What are the key properties of 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2329401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).