3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione

C21H16ClN5O3 — CID 16584249

IUPAC3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H16ClN5O3/c1-11-18(14-10-17(28)26(19(14)29)13-6-4-5-12(22)9-13)20(30)27(25-11)21-23-15-7-2-3-8-16(15)24-21/h2-9,14,25H,10H2,1H3,(H,23,24)
InChIKeyNWABXMBKABOKLG-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.05
Rot. Bonds3

About 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione

3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 16584249) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID16584249
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H16ClN5O3/c1-11-18(14-10-17(28)26(19(14)29)13-6-4-5-12(22)9-13)20(30)27(25-11)21-23-15-7-2-3-8-16(15)24-21/h2-9,14,25H,10H2,1H3,(H,23,24)
InChIKeyNWABXMBKABOKLG-UHFFFAOYSA-N
XLogP3.05
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 16584249) is 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is NWABXMBKABOKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-11-18(14-10-17(28)26(19(14)29)13-6-4-5-12(22)9-13)20(30)27(25-11)21-23-15-7-2-3-8-16(15)24-21/h2-9,14,25H,10H2,1H3,(H,23,24).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 421.84 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 16584249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).