[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C22H22FN3O4 — CID 8913907

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)COc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C22H22FN3O4/c1-14-7-9-18(10-8-14)26-16(3)22(15(2)25-26)24-20(27)12-30-21(28)13-29-19-6-4-5-17(23)11-19/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyCYRHNILPIALDCL-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.50
Rot. Bonds7

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 8913907) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
PubChem CID8913907
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)COc3cccc(F)c3)c2C)cc1
InChIInChI=1S/C22H22FN3O4/c1-14-7-9-18(10-8-14)26-16(3)22(15(2)25-26)24-20(27)12-30-21(28)13-29-19-6-4-5-17(23)11-19/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyCYRHNILPIALDCL-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate with MolForge

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Related Compounds

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841671
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
(2-anilino-2-oxoethyl) 2-(3-fluorophenoxy)acetate
CID 8915415
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915200
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
trans-[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776608
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354810

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 8913907) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)COc3cccc(F)c3)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The InChIKey is CYRHNILPIALDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14-7-9-18(10-8-14)26-16(3)22(15(2)25-26)24-20(27)12-30-21(28)13-29-19-6-4-5-17(23)11-19/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 411.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8913907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).