2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C13H20F3N3O4 — CID 154908210

IUPAC2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)N(C)CCCn1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O2.C2HF3O2/c1-3-10(11(15)16)13(2)7-5-9-14-8-4-6-12-14;3-2(4,5)1(6)7/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyWUQJFYLWMBKPHL-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.70
Rot. Bonds7

About 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 154908210) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID154908210
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)N(C)CCCn1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O2.C2HF3O2/c1-3-10(11(15)16)13(2)7-5-9-14-8-4-6-12-14;3-2(4,5)1(6)7/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyWUQJFYLWMBKPHL-UHFFFAOYSA-N
XLogP1.70
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid
CID 122566091
3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 105353502
2-methyl-3-[methyl(4-pyrazol-1-ylbutanoyl)amino]propanoic acid
CID 122111631
2-[ethyl(2-pyrazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62822178
2-fluoro-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 84654305
2-methyl-2-[methyl(3-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 62817737
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
CID 61492079
2-ethyl-2-(methylamino)-5-pyrazol-1-ylpentanoic acid
CID 106806593
1-(4,4,4-trifluorobutyl)pyrazole
CID 115518539
2-[methyl(1-phenylethyl)amino]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 60500518
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849
1-(4-fluorobutyl)pyrazole
CID 89149244

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 154908210) is 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is CCC(C(=O)O)N(C)CCCn1cccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WUQJFYLWMBKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2.C2HF3O2/c1-3-10(11(15)16)13(2)7-5-9-14-8-4-6-12-14;3-2(4,5)1(6)7/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,15,16);(H,6,7).
What are the key properties of 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 339.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154908210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).