(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C24H23N5O2 — CID 95094188

IUPAC(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCCn1nccc1-c1cccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C24H23N5O2/c1-3-29-21(11-12-25-29)17-5-4-6-18(13-17)23-26-24(31-27-23)19-14-22(30)28(15-19)20-9-7-16(2)8-10-20/h4-13,19H,3,14-15H2,1-2H3/t19-/m0/s1
InChIKeyPYDMHPFHTIQCDI-IBGZPJMESA-N
MW413.48 g/mol
LogP4.45
Rot. Bonds5

About (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 95094188) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID95094188
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCCn1nccc1-c1cccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C24H23N5O2/c1-3-29-21(11-12-25-29)17-5-4-6-18(13-17)23-26-24(31-27-23)19-14-22(30)28(15-19)20-9-7-16(2)8-10-20/h4-13,19H,3,14-15H2,1-2H3/t19-/m0/s1
InChIKeyPYDMHPFHTIQCDI-IBGZPJMESA-N
XLogP4.45
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-(3-chlorophenyl)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 95094189
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
4-[5-(2-ethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91916842
(4R)-1-(4-fluorophenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015858
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
(4R)-1-(3-chlorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 93492742
(4R)-1-(3-chloro-4-methylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015145
1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 95067702
1-[3-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(2-methylpropyl)urea
CID 92868286

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 95094188) is (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is CCn1nccc1-c1cccc(-c2noc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)c1.
What is the InChIKey of (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is PYDMHPFHTIQCDI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-29-21(11-12-25-29)17-5-4-6-18(13-17)23-26-24(31-27-23)19-14-22(30)28(15-19)20-9-7-16(2)8-10-20/h4-13,19H,3,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 413.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95094188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).