(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione

C16H16ClN3O2 — CID 947887

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)n([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3/t14-/m0/s1
InChIKeyVMXTVPGNAOOTEL-AWEZNQCLSA-N
MW317.78 g/mol
LogP2.97
Rot. Bonds2

About (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione (PubChem CID 947887) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
PubChem CID947887
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)n([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3/t14-/m0/s1
InChIKeyVMXTVPGNAOOTEL-AWEZNQCLSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
CID 766648
(3S)-1-(3,5-dichlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
CID 948360
2-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
CID 3028978
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
CID 6546833
1-(3-chloro-4-methylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 24512308
1-(3,4-dimethylphenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2732619
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
1-[(3S)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1282167
1-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1282166
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98141193

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione (CID 947887) is (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione is Cc1cc(C)n([C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The InChIKey is VMXTVPGNAOOTEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione has a molecular weight of 317.78 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 947887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).