[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C21H19ClN4O4 — CID 16531032

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c1-13(19(27)24-21(29)23-2)30-20(28)17-12-26(16-6-4-3-5-7-16)25-18(17)14-8-10-15(22)11-9-14/h3-13H,1-2H3,(H2,23,24,27,29)
InChIKeyKYYDHIVZNSJWMZ-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.19
Rot. Bonds5

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 16531032) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID16531032
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c1-13(19(27)24-21(29)23-2)30-20(28)17-12-26(16-6-4-3-5-7-16)25-18(17)14-8-10-15(22)11-9-14/h3-13H,1-2H3,(H2,23,24,27,29)
InChIKeyKYYDHIVZNSJWMZ-UHFFFAOYSA-N
XLogP3.19
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.19
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
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
[(1S)-1-cyanoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820486
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7985214
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4238806
3-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 42988922
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 26057235
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820503
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2339151

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 16531032) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is KYYDHIVZNSJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-13(19(27)24-21(29)23-2)30-20(28)17-12-26(16-6-4-3-5-7-16)25-18(17)14-8-10-15(22)11-9-14/h3-13H,1-2H3,(H2,23,24,27,29).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 426.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 16531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).