(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione

C16H15ClFN3O2 — CID 6546833

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3/t11-/m0/s1
InChIKeyRJOWOSLULMEQIJ-NSHDSACASA-N
MW335.77 g/mol
LogP2.87
Rot. Bonds3

About (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 6546833) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
PubChem CID6546833
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3/t11-/m0/s1
InChIKeyRJOWOSLULMEQIJ-NSHDSACASA-N
XLogP2.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.87
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

1-(3,4-dichlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-2,5-dione
CID 3367012
3-[(3,5-Dimethylpyrazol-1-yl)methyl]-1-phenylpyrrolidine-2,5-dione
CID 3800305
1-(4-Chlorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
CID 4419462
1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyrrolidine-2,5-dione
CID 661348
1-(3,5-dichlorophenyl)-3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyrrolidine-2,5-dione
CID 661367
1-(3-chloro-4-fluorophenyl)-3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyrrolidine-2,5-dione
CID 661506
1-(3-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2,5-pyrrolidinedione
CID 2841010
3-[(3,5-Dimethylpyrazol-1-yl)methyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 3514433
1-(3-Chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
CID 3791826
1-(3,5-Dichlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
CID 3829291
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 661347
1-(3,4-dichlorophenyl)-3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyrrolidine-2,5-dione
CID 661488

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (CID 6546833) is (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is Cc1cc(C)n(C[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is RJOWOSLULMEQIJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 335.77 g/mol, XLogP of 2.87, 3 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-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6546833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).