2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid

C13H21N3O3 — CID 54896891

IUPAC2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)6-11(17)14-7-10-8-15-16-9(10)3/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyWMEPCXYXLSZLMO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.62
Rot. Bonds7

About 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid

2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 54896891) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID54896891
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)6-11(17)14-7-10-8-15-16-9(10)3/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyWMEPCXYXLSZLMO-UHFFFAOYSA-N
XLogP1.62
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid (CID 54896891) is 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCc1cn[nH]c1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is WMEPCXYXLSZLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)6-11(17)14-7-10-8-15-16-9(10)3/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54896891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).