[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

C22H23N3O3 — CID 55449655

IUPAC[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)Cn2nc(C)cc2C)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-15-9-11-19(12-10-15)23-22(27)21(18-7-5-4-6-8-18)28-20(26)14-25-17(3)13-16(2)24-25/h4-13,21H,14H2,1-3H3,(H,23,27)
InChIKeyPHEDEQSJOYOWPB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.73
Rot. Bonds6

About [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 55449655) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID55449655
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)Cn2nc(C)cc2C)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-15-9-11-19(12-10-15)23-22(27)21(18-7-5-4-6-8-18)28-20(26)14-25-17(3)13-16(2)24-25/h4-13,21H,14H2,1-3H3,(H,23,27)
InChIKeyPHEDEQSJOYOWPB-UHFFFAOYSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727127
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-acetamidophenyl)acetate
CID 8610004
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methylphenyl)acetate
CID 46645502
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011333
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793393
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912968
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46659550
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449590
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 55449655) is [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1ccc(NC(=O)C(OC(=O)Cn2nc(C)cc2C)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is PHEDEQSJOYOWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-9-11-19(12-10-15)23-22(27)21(18-7-5-4-6-8-18)28-20(26)14-25-17(3)13-16(2)24-25/h4-13,21H,14H2,1-3H3,(H,23,27).
What are the key properties of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 377.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 55449655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).