3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid

C12H21N3O2 — CID 83095088

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-12(2,3)11-8(7-15(5)14-11)9(13-4)6-10(16)17/h7,9,13H,6H2,1-5H3,(H,16,17)
InChIKeyOKMYZCKSAWKNCJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.45
Rot. Bonds4

About 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid

3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid (PubChem CID 83095088) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
PubChem CID83095088
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-12(2,3)11-8(7-15(5)14-11)9(13-4)6-10(16)17/h7,9,13H,6H2,1-5H3,(H,16,17)
InChIKeyOKMYZCKSAWKNCJ-UHFFFAOYSA-N
XLogP1.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentanoic acid
CID 83094443
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-morpholin-4-ylpropanoic acid
CID 83083998
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 166224576
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 83088868
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
CID 83090437
2-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-hydroxypropanoic acid
CID 83088962
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate
CID 83093839
(3S)-3-acetamido-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 103955785
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)ethanol
CID 83092233
3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117786
methyl 3-(3-ethyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoate
CID 112671468

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid (CID 83095088) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid is CNC(CC(=O)O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid?
The InChIKey is OKMYZCKSAWKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)11-8(7-15(5)14-11)9(13-4)6-10(16)17/h7,9,13H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 83095088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).