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

C22H20N4O2S — CID 3486387

IUPAC4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=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
InChIKeyNTSKNLKNJRTBEO-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.19
Rot. Bonds4

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

4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 3486387) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID3486387
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=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
InChIKeyNTSKNLKNJRTBEO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 3486387) is 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 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 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)c1C=C1N=C(c2cccs2)OC1=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
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 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 3486387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).