[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate

C22H22N4O4 — CID 2580677

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-3-23-22(29)24-20(27)15(2)30-21(28)18-14-26(17-12-8-5-9-13-17)25-19(18)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H2,23,24,27,29)/t15-/m0/s1
InChIKeyYWQMCZOTMJDTGI-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.93
Rot. Bonds6

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2580677) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2580677
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-3-23-22(29)24-20(27)15(2)30-21(28)18-14-26(17-12-8-5-9-13-17)25-19(18)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H2,23,24,27,29)/t15-/m0/s1
InChIKeyYWQMCZOTMJDTGI-HNNXBMFYSA-N
XLogP2.93
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985765
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 26057235
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 51917518
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790287
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860
[(2R)-1-oxo-1-phenylpropan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2440747
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 9227685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate (CID 2580677) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is YWQMCZOTMJDTGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-23-22(29)24-20(27)15(2)30-21(28)18-14-26(17-12-8-5-9-13-17)25-19(18)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H2,23,24,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2580677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).