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

C12H19N3O3 — CID 54998319

IUPACmethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-5-15(7-12(17)18-4)11(16)6-10-8(2)13-14-9(10)3/h5-7H2,1-4H3,(H,13,14)
InChIKeyIBEVVJURWHZMNM-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.59
Rot. Bonds5

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

methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate (PubChem CID 54998319) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
PubChem CID54998319
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-5-15(7-12(17)18-4)11(16)6-10-8(2)13-14-9(10)3/h5-7H2,1-4H3,(H,13,14)
InChIKeyIBEVVJURWHZMNM-UHFFFAOYSA-N
XLogP0.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate (CID 54998319) is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate is CCN(CC(=O)OC)C(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
The InChIKey is IBEVVJURWHZMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-15(7-12(17)18-4)11(16)6-10-8(2)13-14-9(10)3/h5-7H2,1-4H3,(H,13,14).
What are the key properties of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate?
methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate has a molecular weight of 253.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-ethylamino]acetate is sourced from PubChem (CID 54998319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).