4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one

C18H16N4O2 — CID 17120583

IUPAC4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)n3nnc4ccccc43)CC2=O)c1
InChIInChI=1S/C18H16N4O2/c1-12-5-4-6-14(9-12)21-11-13(10-17(21)23)18(24)22-16-8-3-2-7-15(16)19-20-22/h2-9,13H,10-11H2,1H3
InChIKeyQBYKICGOZDERCY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.43
Rot. Bonds2

About 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one

4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 17120583) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID17120583
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)n3nnc4ccccc43)CC2=O)c1
InChIInChI=1S/C18H16N4O2/c1-12-5-4-6-14(9-12)21-11-13(10-17(21)23)18(24)22-16-8-3-2-7-15(16)19-20-22/h2-9,13H,10-11H2,1H3
InChIKeyQBYKICGOZDERCY-UHFFFAOYSA-N
XLogP2.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzotriazole-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080693
4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
CID 17225382
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 9400855
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
N-methyl-1-(3-methylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17120559
N-[4-(benzotriazole-1-carbonyl)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17153815
(4R)-4-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 7449418
1-(3-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120633
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one (CID 17120583) is 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(C(=O)n3nnc4ccccc43)CC2=O)c1.
What is the InChIKey of 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is QBYKICGOZDERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-5-4-6-14(9-12)21-11-13(10-17(21)23)18(24)22-16-8-3-2-7-15(16)19-20-22/h2-9,13H,10-11H2,1H3.
What are the key properties of 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one?
4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 320.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17120583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).