4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

C17H12ClFN4O2 — CID 17225382

IUPAC4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)n2nnc3ccccc32)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN4O2/c18-12-8-11(5-6-13(12)19)22-9-10(7-16(22)24)17(25)23-15-4-2-1-3-14(15)20-21-23/h1-6,8,10H,7,9H2
InChIKeyJFBBJPLZLJBEDT-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.92
Rot. Bonds2

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

4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one (PubChem CID 17225382) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
PubChem CID17225382
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)n2nnc3ccccc32)CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN4O2/c18-12-8-11(5-6-13(12)19)22-9-10(7-16(22)24)17(25)23-15-4-2-1-3-14(15)20-21-23/h1-6,8,10H,7,9H2
InChIKeyJFBBJPLZLJBEDT-UHFFFAOYSA-N
XLogP2.92
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120583
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
4-(benzotriazole-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080693
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126376
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 9400855
1-(3-chloro-4-fluorophenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17225348
1-(3-chloro-4-fluorophenyl)-4-(2-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17225373
1-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17225425
1-(3-chloro-4-fluorophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 3236644

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one (CID 17225382) is 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one is O=C1CC(C(=O)n2nnc3ccccc32)CN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is JFBBJPLZLJBEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-12-8-11(5-6-13(12)19)22-9-10(7-16(22)24)17(25)23-15-4-2-1-3-14(15)20-21-23/h1-6,8,10H,7,9H2.
What are the key properties of 4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one?
4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 358.76 g/mol, XLogP of 2.92, 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-chloro-4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 17225382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).