(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione

C16H18N4O2 — CID 98419532

IUPAC(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](Nc2cccc(Cn3cccn3)c2)C1=O
InChIInChI=1S/C16H18N4O2/c1-2-20-15(21)10-14(16(20)22)18-13-6-3-5-12(9-13)11-19-8-4-7-17-19/h3-9,14,18H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyRXTCSDKRGXFUOD-AWEZNQCLSA-N
MW298.35 g/mol
LogP1.49
Rot. Bonds5

About (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione

(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione (PubChem CID 98419532) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
PubChem CID98419532
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](Nc2cccc(Cn3cccn3)c2)C1=O
InChIInChI=1S/C16H18N4O2/c1-2-20-15(21)10-14(16(20)22)18-13-6-3-5-12(9-13)11-19-8-4-7-17-19/h3-9,14,18H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyRXTCSDKRGXFUOD-AWEZNQCLSA-N
XLogP1.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)anilino]-1-ethylpyrrolidine-2,5-dione
CID 115377431
1-ethyl-3-[3-(2-methoxyethoxy)anilino]pyrrolidine-2,5-dione
CID 60933482
N-(2,4-dimethylcyclohexyl)-3-(pyrazol-1-ylmethyl)aniline
CID 64761861
N-[3-(pyrazol-1-ylmethyl)phenyl]butane-1-sulfonamide
CID 22205844
N-(3-methoxycyclohexyl)-3-(pyrazol-1-ylmethyl)aniline
CID 106871884
(3S)-3-(3-ethylanilino)-1-phenylpyrrolidine-2,5-dione
CID 766662
3-(3-ethylanilino)-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43637995
1-ethyl-3-[4-(1,3-thiazol-2-yl)anilino]pyrrolidine-2,5-dione
CID 60934094
N-[3-(pyrazol-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 39190126
2-(4-acetylpiperazin-1-yl)-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 87039923
tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103817970
1-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 54867303

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione (CID 98419532) is (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione is CCN1C(=O)C[C@H](Nc2cccc(Cn3cccn3)c2)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione?
The InChIKey is RXTCSDKRGXFUOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-20-15(21)10-14(16(20)22)18-13-6-3-5-12(9-13)11-19-8-4-7-17-19/h3-9,14,18H,2,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione?
(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione has a molecular weight of 298.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione is sourced from PubChem (CID 98419532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).