[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate

C13H19N3O3 — CID 43037192

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O3/c1-6-7-14-12(17)10(4)19-13(18)11-8(2)15-16(5)9(11)3/h6,10H,1,7H2,2-5H3,(H,14,17)
InChIKeyBRIJKWYXUCZULA-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.88
Rot. Bonds5

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 43037192) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID43037192
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O3/c1-6-7-14-12(17)10(4)19-13(18)11-8(2)15-16(5)9(11)3/h6,10H,1,7H2,2-5H3,(H,14,17)
InChIKeyBRIJKWYXUCZULA-UHFFFAOYSA-N
XLogP0.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937896
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 40730649
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125389
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 97236833
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
CID 9061879
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 43037192) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate is C=CCNC(=O)C(C)OC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is BRIJKWYXUCZULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-6-7-14-12(17)10(4)19-13(18)11-8(2)15-16(5)9(11)3/h6,10H,1,7H2,2-5H3,(H,14,17).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 43037192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).