[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C27H25N3O4 — CID 55449104

IUPAC[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)CCc2cnn(-c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4/c1-33-24-15-13-22(14-16-24)29-27(32)26(21-8-4-2-5-9-21)34-25(31)17-12-20-18-28-30(19-20)23-10-6-3-7-11-23/h2-11,13-16,18-19,26H,12,17H2,1H3,(H,29,32)
InChIKeyHCICCTIGQYXGRC-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.74
Rot. Bonds9

About [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 55449104) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID55449104
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)CCc2cnn(-c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4/c1-33-24-15-13-22(14-16-24)29-27(32)26(21-8-4-2-5-9-21)34-25(31)17-12-20-18-28-30(19-20)23-10-6-3-7-11-23/h2-11,13-16,18-19,26H,12,17H2,1H3,(H,29,32)
InChIKeyHCICCTIGQYXGRC-UHFFFAOYSA-N
XLogP4.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 42920757
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)propanamide
CID 27793538
methyl 3-(4-methoxyphenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 134015732
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441354
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42922369
[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
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 118256663
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32935657
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 46795202
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 55449104) is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate is COc1ccc(NC(=O)C(OC(=O)CCc2cnn(-c3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is HCICCTIGQYXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-33-24-15-13-22(14-16-24)29-27(32)26(21-8-4-2-5-9-21)34-25(31)17-12-20-18-28-30(19-20)23-10-6-3-7-11-23/h2-11,13-16,18-19,26H,12,17H2,1H3,(H,29,32).
What are the key properties of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 455.51 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55449104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).