[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C23H30N4O6 — CID 55422821

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C23H30N4O6/c1-13(2)24-23(31)25-21(29)16(5)33-22(30)17-7-9-18(10-8-17)27-15(4)19(14(3)26-27)11-12-20(28)32-6/h7-10,13,16H,11-12H2,1-6H3,(H2,24,25,29,31)
InChIKeyPOPBHYBGWFXDJE-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.37
Rot. Bonds8

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 55422821) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID55422821
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C23H30N4O6/c1-13(2)24-23(31)25-21(29)16(5)33-22(30)17-7-9-18(10-8-17)27-15(4)19(14(3)26-27)11-12-20(28)32-6/h7-10,13,16H,11-12H2,1-6H3,(H2,24,25,29,31)
InChIKeyPOPBHYBGWFXDJE-UHFFFAOYSA-N
XLogP2.37
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46625923
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732948
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 40985878
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] furan-3-carboxylate
CID 46649045

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 55422821) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)cc2)c1C.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is POPBHYBGWFXDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-13(2)24-23(31)25-21(29)16(5)33-22(30)17-7-9-18(10-8-17)27-15(4)19(14(3)26-27)11-12-20(28)32-6/h7-10,13,16H,11-12H2,1-6H3,(H2,24,25,29,31).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 458.52 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 55422821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).