2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid

C12H21N3O2 — CID 79809719

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)13-8-10-7-9(3)14-15(10)4/h7,13H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJQNJCMUEVSKNFD-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.46
Rot. Bonds6

About 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid

2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid (PubChem CID 79809719) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid
PubChem CID79809719
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(C)nn1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)13-8-10-7-9(3)14-15(10)4/h7,13H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJQNJCMUEVSKNFD-UHFFFAOYSA-N
XLogP1.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
CID 83194398
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
CID 79801800
2-[[2-(2,5-dimethylpyrazol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 110836652
2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
CID 79804678
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpropanamide
CID 131005414
2-(2,5-dimethylpyrazol-3-yl)-2-methylbutanoic acid
CID 83831191
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19294300
2-(aminomethyl)-3-(2,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487225
2-ethyl-2-[(1-methyltriazol-4-yl)methylamino]butanoic acid
CID 107045011
2-(2,5-dimethylpyrazol-3-yl)-N-methylacetamide
CID 167145716
2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248548
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methylbenzamide
CID 19294306

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid (CID 79809719) is 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid is CCC(CC)(NCc1cc(C)nn1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid?
The InChIKey is JQNJCMUEVSKNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17)13-8-10-7-9(3)14-15(10)4/h7,13H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid?
2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).