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

C17H18ClN3O2 — CID 949843

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C17H18ClN3O2/c1-10-4-5-14(8-15(10)18)21-16(22)7-13(17(21)23)9-20-12(3)6-11(2)19-20/h4-6,8,13H,7,9H2,1-3H3/t13-/m0/s1
InChIKeyIIGGZKBWHHBZLT-ZDUSSCGKSA-N
MW331.80 g/mol
LogP3.04
Rot. Bonds3

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

(3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 949843) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
PubChem CID949843
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C17H18ClN3O2/c1-10-4-5-14(8-15(10)18)21-16(22)7-13(17(21)23)9-20-12(3)6-11(2)19-20/h4-6,8,13H,7,9H2,1-3H3/t13-/m0/s1
InChIKeyIIGGZKBWHHBZLT-ZDUSSCGKSA-N
XLogP3.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (CID 949843) is (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is Cc1cc(C)n(C[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)methyl]pyrrolidine-2,5-dione?
The InChIKey is IIGGZKBWHHBZLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-10-4-5-14(8-15(10)18)21-16(22)7-13(17(21)23)9-20-12(3)6-11(2)19-20/h4-6,8,13H,7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 331.80 g/mol, XLogP of 3.04, 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-methylphenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).