2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid

C12H21N3O2 — CID 79804266

IUPAC2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid
SMILESCCn1cc(CNC(CC)(CC)C(=O)O)cn1
InChIInChI=1S/C12H21N3O2/c1-4-12(5-2,11(16)17)13-7-10-8-14-15(6-3)9-10/h8-9,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyIAONMMIZKFEICW-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.64
Rot. Bonds7

About 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid

2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 79804266) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID79804266
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid
SMILESCCn1cc(CNC(CC)(CC)C(=O)O)cn1
InChIInChI=1S/C12H21N3O2/c1-4-12(5-2,11(16)17)13-7-10-8-14-15(6-3)9-10/h8-9,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyIAONMMIZKFEICW-UHFFFAOYSA-N
XLogP1.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789662
3-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanamide
CID 104666922
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
2-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine
CID 103700228
1-[(1-ethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 63962764
2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
CID 79804678
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2-[(1-ethylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 62125646
N-benzyl-2-[(1-ethylpyrazol-4-yl)methylamino]acetamide
CID 62127943
2-(4-bromopyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
CID 19524572
4-[(1-ethylpyrazol-4-yl)methylamino]butanamide
CID 62126521
2-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19475319

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid (CID 79804266) is 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid is CCn1cc(CNC(CC)(CC)C(=O)O)cn1.
What is the InChIKey of 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is IAONMMIZKFEICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-12(5-2,11(16)17)13-7-10-8-14-15(6-3)9-10/h8-9,13H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid?
2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-ethylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 79804266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).