ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate

C13H21N3O3 — CID 54901269

IUPACethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-5-16(8-13(18)19-6-2)12(17)7-11-9(3)14-15-10(11)4/h5-8H2,1-4H3,(H,14,15)
InChIKeyJKWVCGKDPYAHFC-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.98
Rot. Bonds6

About ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate

ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate (PubChem CID 54901269) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
PubChem CID54901269
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-5-16(8-13(18)19-6-2)12(17)7-11-9(3)14-15-10(11)4/h5-8H2,1-4H3,(H,14,15)
InChIKeyJKWVCGKDPYAHFC-UHFFFAOYSA-N
XLogP0.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The IUPAC name of ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate (CID 54901269) is ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The InChIKey is JKWVCGKDPYAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-16(8-13(18)19-6-2)12(17)7-11-9(3)14-15-10(11)4/h5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate has a molecular weight of 267.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate is sourced from PubChem (CID 54901269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).