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

C23H23N3O4 — CID 55441354

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O4/c1-16(27)19-7-6-8-20(13-19)25-23(29)17(2)30-22(28)12-11-18-14-24-26(15-18)21-9-4-3-5-10-21/h3-10,13-15,17H,11-12H2,1-2H3,(H,25,29)
InChIKeySAXKZFCFCFAVJY-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.58
Rot. Bonds8

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

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 55441354) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID55441354
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O4/c1-16(27)19-7-6-8-20(13-19)25-23(29)17(2)30-22(28)12-11-18-14-24-26(15-18)21-9-4-3-5-10-21/h3-10,13-15,17H,11-12H2,1-2H3,(H,25,29)
InChIKeySAXKZFCFCFAVJY-UHFFFAOYSA-N
XLogP3.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 42920757
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 29486179
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55449104
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227088
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 55441354) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is SAXKZFCFCFAVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16(27)19-7-6-8-20(13-19)25-23(29)17(2)30-22(28)12-11-18-14-24-26(15-18)21-9-4-3-5-10-21/h3-10,13-15,17H,11-12H2,1-2H3,(H,25,29).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 405.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55441354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).