[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C21H26N4O4 — CID 55473476

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H26N4O4/c1-13-16(14(2)25(3)24-13)10-11-20(27)29-12-19(26)23-18-7-5-4-6-17(18)21(28)22-15-8-9-15/h4-7,15H,8-12H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyYLXKREGAUUJGSL-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.04
Rot. Bonds8

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 55473476) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID55473476
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H26N4O4/c1-13-16(14(2)25(3)24-13)10-11-20(27)29-12-19(26)23-18-7-5-4-6-17(18)21(28)22-15-8-9-15/h4-7,15H,8-12H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyYLXKREGAUUJGSL-UHFFFAOYSA-N
XLogP2.04
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673429
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061901
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 9114369
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 29486495
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658042
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30393806
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16603315
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529123
2-chloro-N-cyclopropyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzamide
CID 55805084

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 55473476) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is YLXKREGAUUJGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-16(14(2)25(3)24-13)10-11-20(27)29-12-19(26)23-18-7-5-4-6-17(18)21(28)22-15-8-9-15/h4-7,15H,8-12H2,1-3H3,(H,22,28)(H,23,26).
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 398.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55473476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).