[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C22H22FN3O4 — CID 7683269

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1F
InChIInChI=1S/C22H22FN3O4/c1-15-7-8-17(13-18(15)23)24-20(27)14-30-22(29)10-9-21(28)26-12-11-19(25-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,27)
InChIKeyKLHZXHXIQBFYBY-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.03
Rot. Bonds7

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 7683269) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID7683269
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1F
InChIInChI=1S/C22H22FN3O4/c1-15-7-8-17(13-18(15)23)24-20(27)14-30-22(29)10-9-21(28)26-12-11-19(25-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,27)
InChIKeyKLHZXHXIQBFYBY-UHFFFAOYSA-N
XLogP3.03
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate with MolForge

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55947302
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139605
N-(2-chloro-4-methylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 25481606
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 7683269) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is Cc1ccc(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is KLHZXHXIQBFYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-15-7-8-17(13-18(15)23)24-20(27)14-30-22(29)10-9-21(28)26-12-11-19(25-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,27).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 411.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 7683269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).