3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid

C13H18F3N3O3 — CID 119233151

IUPAC3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-12(2,3)19-10(13(14,15)16)8(7-17-19)11(22)18(4)6-5-9(20)21/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyBGMGVIHTDSFTLW-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.20
Rot. Bonds4

About 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid

3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119233151) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
PubChem CID119233151
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-12(2,3)19-10(13(14,15)16)8(7-17-19)11(22)18(4)6-5-9(20)21/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyBGMGVIHTDSFTLW-UHFFFAOYSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid (CID 119233151) is 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is BGMGVIHTDSFTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-12(2,3)19-10(13(14,15)16)8(7-17-19)11(22)18(4)6-5-9(20)21/h7H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 321.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119233151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).