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

C22H18N4O5 — CID 98051555

IUPAC(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-5-3-4-6-17(16)31-22)15-11-18(27)25(20(15)28)13-7-9-14(30-2)10-8-13/h3-10,15,24H,11H2,1-2H3/t15-/m1/s1
InChIKeyCGYGATIRCAAJBQ-OAHLLOKOSA-N
MW418.41 g/mol
LogP2.67
Rot. Bonds4

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

(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 98051555) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID98051555
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-5-3-4-6-17(16)31-22)15-11-18(27)25(20(15)28)13-7-9-14(30-2)10-8-13/h3-10,15,24H,11H2,1-2H3/t15-/m1/s1
InChIKeyCGYGATIRCAAJBQ-OAHLLOKOSA-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'}

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Related Compounds

3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 16584196
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-phenylpyrrolidine-2,5-dione
CID 17121690
(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
1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 44724758
(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 26182928
N-[4-[3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 17121692
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 16584249
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1.
What is the InChIKey of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CGYGATIRCAAJBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-12-19(21(29)26(24-12)22-23-16-5-3-4-6-17(16)31-22)15-11-18(27)25(20(15)28)13-7-9-14(30-2)10-8-13/h3-10,15,24H,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-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 (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98051555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).