2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid

C13H18F3N3O3 — CID 119358929

IUPAC2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-7(11(21)22)18(5)10(20)8-6-17-19(12(2,3)4)9(8)13(14,15)16/h6-7H,1-5H3,(H,21,22)
InChIKeyYVMYQTHXUJLHNJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.20
Rot. Bonds3

About 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid

2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119358929) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
PubChem CID119358929
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-7(11(21)22)18(5)10(20)8-6-17-19(12(2,3)4)9(8)13(14,15)16/h6-7H,1-5H3,(H,21,22)
InChIKeyYVMYQTHXUJLHNJ-UHFFFAOYSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

1-tert-Butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482039
1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 47002911
1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51090894
N-[3-[methyl(propan-2-yl)amino]propyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 53560643
N-(4-amino-4-oxobutyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56818095
1-Tert-butyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 14968244
2-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 119053475
[1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl](morpholino)methanone
CID 3692405
N,N,1-trimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132283302
N-[(2S)-1-hydroxypropan-2-yl]-N,3-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 132373779
1-(2,2-difluoroethyl)-N,3-dimethyl-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164635598
1-tert-butyl-N-cyclopropyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 20228399

Frequently Asked Questions

What is the IUPAC name of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid (CID 119358929) is 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1cnn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is YVMYQTHXUJLHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-7(11(21)22)18(5)10(20)8-6-17-19(12(2,3)4)9(8)13(14,15)16/h6-7H,1-5H3,(H,21,22).
What are the key properties of 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid?
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 321.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).