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

C19H23N3O4 — CID 8651143

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C19H23N3O4/c1-12-18(13(2)22(4)21-12)20-19(24)14(3)26-17(23)11-10-15-8-6-7-9-16(15)25-5/h6-11,14H,1-5H3,(H,20,24)/b11-10+/t14-/m0/s1
InChIKeyXGGAUCNSAYYEJJ-VNDWYCCKSA-N
MW357.41 g/mol
LogP2.63
Rot. Bonds6

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8651143) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8651143
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C19H23N3O4/c1-12-18(13(2)22(4)21-12)20-19(24)14(3)26-17(23)11-10-15-8-6-7-9-16(15)25-5/h6-11,14H,1-5H3,(H,20,24)/b11-10+/t14-/m0/s1
InChIKeyXGGAUCNSAYYEJJ-VNDWYCCKSA-N
XLogP2.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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-(3-methylphenyl)prop-2-enoate
CID 8942815
[(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
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 42975583
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-phenoxybenzoate
CID 8648873
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155

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-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8651143) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)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-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is XGGAUCNSAYYEJJ-VNDWYCCKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-18(13(2)22(4)21-12)20-19(24)14(3)26-17(23)11-10-15-8-6-7-9-16(15)25-5/h6-11,14H,1-5H3,(H,20,24)/b11-10+/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 357.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8651143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).