3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

C22H18N4O5 — CID 16584196

IUPAC3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)c1
InChIInChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-8-3-4-9-17(16)31-22)15-11-18(27)25(20(15)28)13-6-5-7-14(10-13)30-2/h3-10,15,24H,11H2,1-2H3
InChIKeyYOKVEWJMLXKHIK-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.67
Rot. Bonds4

About 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 16584196) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID16584196
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)c1
InChIInChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-8-3-4-9-17(16)31-22)15-11-18(27)25(20(15)28)13-6-5-7-14(10-13)30-2/h3-10,15,24H,11H2,1-2H3
InChIKeyYOKVEWJMLXKHIK-UHFFFAOYSA-N
XLogP2.67
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98051555
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 16584195
(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione
CID 98271416
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 16584249
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-phenylpyrrolidine-2,5-dione
CID 17121690
(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51531780
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 78665094
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51524222
(3R)-3-(2-chloroanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98188137
(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 26182928
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 16584196) is 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)CC(c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)c1.
What is the InChIKey of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is YOKVEWJMLXKHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-8-3-4-9-17(16)31-22)15-11-18(27)25(20(15)28)13-6-5-7-14(10-13)30-2/h3-10,15,24H,11H2,1-2H3.
What are the key properties of 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 418.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 16584196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).