2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid

C13H22N4O3 — CID 79810358

IUPAC2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)14-7-10(18)15-11-8(3)16-17-9(11)4/h14H,5-7H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKVFSWKZANOBZOZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.20
Rot. Bonds7

About 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid

2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid (PubChem CID 79810358) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid
PubChem CID79810358
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)14-7-10(18)15-11-8(3)16-17-9(11)4/h14H,5-7H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKVFSWKZANOBZOZ-UHFFFAOYSA-N
XLogP1.20
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid with MolForge

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43546603
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914872
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 54900293
5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 107908306
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-propan-2-yloxyacetamide
CID 112687011
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbutanamide
CID 43546964
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,1-diethylurea
CID 78951288
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 43546705
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 43546877
2-cyclobutyl-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 103706885

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid (CID 79810358) is 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid is CCC(CC)(NCC(=O)Nc1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid?
The InChIKey is KVFSWKZANOBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)14-7-10(18)15-11-8(3)16-17-9(11)4/h14H,5-7H2,1-4H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid?
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79810358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).