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

C22H20N4O2S — CID 2327948

IUPAC(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1/N=C(c2cccs2)OC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-17(14-18-22(27)28-20(23-18)19-10-7-13-29-19)21(25-11-5-6-12-25)26(24-15)16-8-3-2-4-9-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b18-14+
InChIKeyNTSKNLKNJRTBEO-NBVRZTHBSA-N
MW404.50 g/mol
LogP4.19
Rot. Bonds4

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

(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2327948) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2327948
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1/N=C(c2cccs2)OC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-17(14-18-22(27)28-20(23-18)19-10-7-13-29-19)21(25-11-5-6-12-25)26(24-15)16-8-3-2-4-9-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b18-14+
InChIKeyNTSKNLKNJRTBEO-NBVRZTHBSA-N
XLogP4.19
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.19
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

(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-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2328575
(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2327949
(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2328574
(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2328635
4-[(3-Methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3486387
4-[(3-Methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4572794
4-[(3-Methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 5203750
(4Z)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 167819212

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2327948) is (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1/N=C(c2cccs2)OC1=O.
What is the InChIKey of (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is NTSKNLKNJRTBEO-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-17(14-18-22(27)28-20(23-18)19-10-7-13-29-19)21(25-11-5-6-12-25)26(24-15)16-8-3-2-4-9-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3/b18-14+.
What are the key properties of (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 404.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2327948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).