2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid

C12H21N3O2 — CID 79801800

IUPAC2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
SMILESCCc1cc(CNC(C)(CC)C(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-5-9-7-10(15(4)14-9)8-13-12(3,6-2)11(16)17/h7,13H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyFFLRKYWMVAFHOZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.33
Rot. Bonds6

About 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid

2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid (PubChem CID 79801800) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
PubChem CID79801800
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
SMILESCCc1cc(CNC(C)(CC)C(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-5-9-7-10(15(4)14-9)8-13-12(3,6-2)11(16)17/h7,13H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyFFLRKYWMVAFHOZ-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114980926
2-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-ethylbutanoic acid
CID 79809719
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylamino]-2-methylbutanoic acid
CID 79789130
2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
CID 103974242
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
4-amino-1-(3-ethyl-1-methylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573647
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973244
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]ethyl carbamate
CID 83211873
2-(5-ethyl-1-methylpyrazol-3-yl)-2-methylpropanoic acid
CID 105450083
(2S)-2-amino-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 96758713

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid (CID 79801800) is 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid is CCc1cc(CNC(C)(CC)C(=O)O)n(C)n1.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid?
The InChIKey is FFLRKYWMVAFHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-9-7-10(15(4)14-9)8-13-12(3,6-2)11(16)17/h7,13H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid?
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).