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

C22H23N3O4 — CID 42920757

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H23N3O4/c1-16(22(27)24-18-9-11-20(28-2)12-10-18)29-21(26)13-8-17-14-23-25(15-17)19-6-4-3-5-7-19/h3-7,9-12,14-16H,8,13H2,1-2H3,(H,24,27)
InChIKeyDJDJGVCOCUUPTI-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.38
Rot. Bonds8

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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 42920757) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID42920757
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H23N3O4/c1-16(22(27)24-18-9-11-20(28-2)12-10-18)29-21(26)13-8-17-14-23-25(15-17)19-6-4-3-5-7-19/h3-7,9-12,14-16H,8,13H2,1-2H3,(H,24,27)
InChIKeyDJDJGVCOCUUPTI-UHFFFAOYSA-N
XLogP3.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55449104
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441354
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)propanamide
CID 27793538
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
methyl 3-(4-methoxyphenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 134015732
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444335
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 16543759
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785
N-(5-acetamido-2-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466691
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022979

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 42920757) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate is COc1ccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is DJDJGVCOCUUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16(22(27)24-18-9-11-20(28-2)12-10-18)29-21(26)13-8-17-14-23-25(15-17)19-6-4-3-5-7-19/h3-7,9-12,14-16H,8,13H2,1-2H3,(H,24,27).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 393.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 42920757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).