ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate

C13H22N4O3 — CID 20964144

IUPACethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1c(C)nn(CC)c1C
InChIInChI=1S/C13H22N4O3/c1-5-17-10(4)11(9(3)16-17)7-14-13(19)15-8-12(18)20-6-2/h5-8H2,1-4H3,(H2,14,15,19)
InChIKeyNIHYEQDLZKBSBU-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.88
Rot. Bonds6

About ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate

ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate (PubChem CID 20964144) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate
PubChem CID20964144
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1c(C)nn(CC)c1C
InChIInChI=1S/C13H22N4O3/c1-5-17-10(4)11(9(3)16-17)7-14-13(19)15-8-12(18)20-6-2/h5-8H2,1-4H3,(H2,14,15,19)
InChIKeyNIHYEQDLZKBSBU-UHFFFAOYSA-N
XLogP0.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate (CID 20964144) is ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1c(C)nn(CC)c1C.
What is the InChIKey of ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The InChIKey is NIHYEQDLZKBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-17-10(4)11(9(3)16-17)7-14-13(19)15-8-12(18)20-6-2/h5-8H2,1-4H3,(H2,14,15,19).
What are the key properties of ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate has a molecular weight of 282.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]acetate is sourced from PubChem (CID 20964144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).