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

C12H20N4O3 — CID 20964084

IUPACethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H20N4O3/c1-5-19-11(17)7-14-12(18)13-6-10-8(2)15-16(4)9(10)3/h5-7H2,1-4H3,(H2,13,14,18)
InChIKeyNFYGHHQSJWCMMT-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.40
Rot. Bonds5

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

ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate (PubChem CID 20964084) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate
PubChem CID20964084
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H20N4O3/c1-5-19-11(17)7-14-12(18)13-6-10-8(2)15-16(4)9(10)3/h5-7H2,1-4H3,(H2,13,14,18)
InChIKeyNFYGHHQSJWCMMT-UHFFFAOYSA-N
XLogP0.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate (CID 20964084) is ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1c(C)nn(C)c1C.
What is the InChIKey of ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
The InChIKey is NFYGHHQSJWCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-19-11(17)7-14-12(18)13-6-10-8(2)15-16(4)9(10)3/h5-7H2,1-4H3,(H2,13,14,18).
What are the key properties of ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate?
ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate has a molecular weight of 268.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]acetate is sourced from PubChem (CID 20964084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).