3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one

C21H21FN4O2 — CID 122563076

IUPAC3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cccc(-c2nn(C)c3ccc(F)cc23)c1
InChIInChI=1S/C21H21FN4O2/c1-3-17-20(27)23-9-10-26(17)21(28)14-6-4-5-13(11-14)19-16-12-15(22)7-8-18(16)25(2)24-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,23,27)
InChIKeyJDHFOJHSTRZURG-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.73
Rot. Bonds3

About 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one

3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one (PubChem CID 122563076) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one
PubChem CID122563076
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cccc(-c2nn(C)c3ccc(F)cc23)c1
InChIInChI=1S/C21H21FN4O2/c1-3-17-20(27)23-9-10-26(17)21(28)14-6-4-5-13(11-14)19-16-12-15(22)7-8-18(16)25(2)24-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,23,27)
InChIKeyJDHFOJHSTRZURG-UHFFFAOYSA-N
XLogP2.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2S)-2-ethyl-3-oxopiperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 126436640
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-(3H-benzimidazole-5-carbonyl)-3-ethylpiperazin-2-one
CID 63602039
6-[(2R)-2-ethyl-3-oxopiperazine-1-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 97096717
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
(3R)-3-ethyl-4-[3-(methoxymethyl)benzoyl]piperazin-2-one
CID 95330414
3-ethyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
CID 55217695
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 121496108
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373
(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
CID 125446478

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one (CID 122563076) is 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cccc(-c2nn(C)c3ccc(F)cc23)c1.
What is the InChIKey of 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one?
The InChIKey is JDHFOJHSTRZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-3-17-20(27)23-9-10-26(17)21(28)14-6-4-5-13(11-14)19-16-12-15(22)7-8-18(16)25(2)24-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,23,27).
What are the key properties of 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one?
3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one has a molecular weight of 380.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(5-fluoro-1-methylindazol-3-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 122563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).