3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid

C13H23N3O2 — CID 79620308

IUPAC3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1c(C)nn(CC(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H23N3O2/c1-6-14-7-11-9(2)15-16(10(11)3)8-13(4,5)12(17)18/h14H,6-8H2,1-5H3,(H,17,18)
InChIKeyCYDJEXLYBOGCEJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.72
Rot. Bonds6

About 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 79620308) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID79620308
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1c(C)nn(CC(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H23N3O2/c1-6-14-7-11-9(2)15-16(10(11)3)8-13(4,5)12(17)18/h14H,6-8H2,1-5H3,(H,17,18)
InChIKeyCYDJEXLYBOGCEJ-UHFFFAOYSA-N
XLogP1.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpropanoic acid
CID 79619821
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 43647774
N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 81113432
2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-N-ethyl-N-methylacetamide
CID 43647654
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 43647788
2-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]-N-ethyl-N-methylacetamide
CID 43647870
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-1-morpholin-4-ylethanone
CID 43647773
2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-N-ethylacetamide
CID 43647675
2-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 61486141
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
2-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 113436555
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43647767

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 79620308) is 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid is CCNCc1c(C)nn(CC(C)(C)C(=O)O)c1C.
What is the InChIKey of 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is CYDJEXLYBOGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-14-7-11-9(2)15-16(10(11)3)8-13(4,5)12(17)18/h14H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 253.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).