[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C20H24N4O5 — CID 27191607

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C20H24N4O5/c1-12(2)10-21-20(28)22-16(25)11-29-19(27)18(26)17-13(3)23-24(14(17)4)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H2,21,22,25,28)
InChIKeyUJTISWYELSLIFO-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.70
Rot. Bonds7

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 27191607) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID27191607
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)NC(=O)NCC(C)C
InChIInChI=1S/C20H24N4O5/c1-12(2)10-21-20(28)22-16(25)11-29-19(27)18(26)17-13(3)23-24(14(17)4)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H2,21,22,25,28)
InChIKeyUJTISWYELSLIFO-UHFFFAOYSA-N
XLogP1.70
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 27191814
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 24527721
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-[2-(dimethylamino)-2-phenylethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 51273944
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 55695000

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 27191607) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)NC(=O)NCC(C)C.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is UJTISWYELSLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(2)10-21-20(28)22-16(25)11-29-19(27)18(26)17-13(3)23-24(14(17)4)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H2,21,22,25,28).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 400.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 27191607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).