[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

C19H21N3O3 — CID 8998870

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-11-20-18(23)13(2)25-19(24)17-12-16(14-9-10-14)21-22(17)15-7-5-4-6-8-15/h3-8,12-14H,1,9-11H2,2H3,(H,20,23)/t13-/m0/s1
InChIKeyZOQMRDAOCSHQEC-ZDUSSCGKSA-N
MW339.40 g/mol
LogP2.60
Rot. Bonds7

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (PubChem CID 8998870) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
PubChem CID8998870
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-11-20-18(23)13(2)25-19(24)17-12-16(14-9-10-14)21-22(17)15-7-5-4-6-8-15/h3-8,12-14H,1,9-11H2,2H3,(H,20,23)/t13-/m0/s1
InChIKeyZOQMRDAOCSHQEC-ZDUSSCGKSA-N
XLogP2.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.60
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-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998852
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560848
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998890
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998883
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998844
3-cyclopropyl-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-5-carboxamide
CID 18161045
methyl 4-[[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)-methylamino]methyl]benzoate
CID 37416253
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998845
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846
3-cyclopropyl-N-ethoxy-1-phenylpyrazole-5-carboxamide
CID 18169018
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
(2R)-2-(1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 100828979

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (CID 8998870) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is C=CCNC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nn1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The InChIKey is ZOQMRDAOCSHQEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-11-20-18(23)13(2)25-19(24)17-12-16(14-9-10-14)21-22(17)15-7-5-4-6-8-15/h3-8,12-14H,1,9-11H2,2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 8998870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).