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

C24H21FN4O2 — CID 4216390

IUPAC2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C24H21FN4O2/c1-16-19(15-21-24(30)31-22(26-21)18-11-5-6-12-20(18)25)23(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyDZJKSAMBMPUYHJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.26
Rot. Bonds4

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

2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 4216390) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID4216390
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C24H21FN4O2/c1-16-19(15-21-24(30)31-22(26-21)18-11-5-6-12-20(18)25)23(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyDZJKSAMBMPUYHJ-UHFFFAOYSA-N
XLogP4.26
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.26
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
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 41490179
(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
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylmethoxyacetamide
CID 46079297
(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 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 4216390) is 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C1N=C(c2ccccc2F)OC1=O.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DZJKSAMBMPUYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-16-19(15-21-24(30)31-22(26-21)18-11-5-6-12-20(18)25)23(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 416.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4216390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).