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

C24H22N4O2 — CID 4572794

IUPAC4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C24H22N4O2/c1-17-20(16-21-24(29)30-22(25-21)18-10-4-2-5-11-18)23(27-14-8-9-15-27)28(26-17)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15H2,1H3
InChIKeyADNXWGHOWGVAHC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.13
Rot. Bonds4

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

4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 4572794) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID4572794
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C24H22N4O2/c1-17-20(16-21-24(29)30-22(25-21)18-10-4-2-5-11-18)23(27-14-8-9-15-27)28(26-17)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15H2,1H3
InChIKeyADNXWGHOWGVAHC-UHFFFAOYSA-N
XLogP4.13
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.13
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
(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
(4Z)-2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2330086
(4Z)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2360591

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 4572794) is 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ADNXWGHOWGVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-17-20(16-21-24(29)30-22(25-21)18-10-4-2-5-11-18)23(27-14-8-9-15-27)28(26-17)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15H2,1H3.
What are the key properties of 4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 398.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 4572794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).