3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid

C12H21N3O2 — CID 120586281

IUPAC3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-7-9(13-14-10)8-15(4)6-5-11(16)17/h7H,5-6,8H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyFQOFNQBKXCHAJP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.61
Rot. Bonds5

About 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid

3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid (PubChem CID 120586281) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
PubChem CID120586281
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)10-7-9(13-14-10)8-15(4)6-5-11(16)17/h7H,5-6,8H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyFQOFNQBKXCHAJP-UHFFFAOYSA-N
XLogP1.61
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethylbut-2-en-1-amine
CID 50949002
2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 56714451
1-[4-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 56707439
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid
CID 166356712
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847144
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
CID 166430893
3-(3-tert-butyl-1H-pyrazol-5-yl)-2-methylpropanoic acid
CID 112710278
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 56718362
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 118782931
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
CID 122563299
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
CID 122562908
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 72919468

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid (CID 120586281) is 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid?
The InChIKey is FQOFNQBKXCHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)10-7-9(13-14-10)8-15(4)6-5-11(16)17/h7H,5-6,8H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid?
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 120586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).