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

C23H20N4O3S — CID 51524222

IUPAC(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-3-14-8-10-15(11-9-14)26-19(28)12-16(21(26)29)20-13(2)25-27(22(20)30)23-24-17-6-4-5-7-18(17)31-23/h4-11,16,25H,3,12H2,1-2H3/t16-/m1/s1
InChIKeyDTEOAPYOBULKDK-MRXNPFEDSA-N
MW432.51 g/mol
LogP3.69
Rot. Bonds4

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

(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione (PubChem CID 51524222) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
PubChem CID51524222
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-3-14-8-10-15(11-9-14)26-19(28)12-16(21(26)29)20-13(2)25-27(22(20)30)23-24-17-6-4-5-7-18(17)31-23/h4-11,16,25H,3,12H2,1-2H3/t16-/m1/s1
InChIKeyDTEOAPYOBULKDK-MRXNPFEDSA-N
XLogP3.69
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98051555
(3S)-1-(4-acetylphenyl)-3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 26182928
1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 44724758
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-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 16584195
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889031
2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135747449
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 16584249
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 16584196
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)cc1.
What is the InChIKey of (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is DTEOAPYOBULKDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-3-14-8-10-15(11-9-14)26-19(28)12-16(21(26)29)20-13(2)25-27(22(20)30)23-24-17-6-4-5-7-18(17)31-23/h4-11,16,25H,3,12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 432.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51524222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).