(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C25H24N4O2 — CID 2328157

IUPAC(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1
InChIInChI=1S/C25H24N4O2/c1-17-10-12-19(13-11-17)23-26-22(25(30)31-23)16-21-18(2)27-29(20-8-4-3-5-9-20)24(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3/b22-16+
InChIKeyCEYQJXQTIUPJBJ-CJLVFECKSA-N
MW412.49 g/mol
LogP4.43
Rot. Bonds4

About (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2328157) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID2328157
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1
InChIInChI=1S/C25H24N4O2/c1-17-10-12-19(13-11-17)23-26-22(25(30)31-23)16-21-18(2)27-29(20-8-4-3-5-9-20)24(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3/b22-16+
InChIKeyCEYQJXQTIUPJBJ-CJLVFECKSA-N
XLogP4.43
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2327951
(4Z)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2328158
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2328636
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-5-one
CID 2328634
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2328575
N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
CID 2328577
methyl 4-[(E)-(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]benzoate
CID 9572413
Methyl 4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]benzoate
CID 401556
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2327950
(4E)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2328155
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2328156
(4E)-2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2330085

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 2328157) is (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CEYQJXQTIUPJBJ-CJLVFECKSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-17-10-12-19(13-11-17)23-26-22(25(30)31-23)16-21-18(2)27-29(20-8-4-3-5-9-20)24(21)28-14-6-7-15-28/h3-5,8-13,16H,6-7,14-15H2,1-2H3/b22-16+.
What are the key properties of (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 412.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methylphenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2328157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).