[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C19H23N3O3 — CID 8942815

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C19H23N3O3/c1-12-7-6-8-16(11-12)9-10-17(23)25-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-11,15H,1-5H3,(H,20,24)/b10-9+/t15-/m0/s1
InChIKeyZQLILFMFNQEAQZ-FEAKQIBJSA-N
MW341.41 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8942815) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8942815
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C19H23N3O3/c1-12-7-6-8-16(11-12)9-10-17(23)25-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-11,15H,1-5H3,(H,20,24)/b10-9+/t15-/m0/s1
InChIKeyZQLILFMFNQEAQZ-FEAKQIBJSA-N
XLogP2.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8942751
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8942782
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8651143
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 55404398
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956002

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8942815) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is ZQLILFMFNQEAQZ-FEAKQIBJSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-7-6-8-16(11-12)9-10-17(23)25-15(4)19(24)20-18-13(2)21-22(5)14(18)3/h6-11,15H,1-5H3,(H,20,24)/b10-9+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 341.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8942815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).