3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid

C15H15F3N4O3 — CID 69097813

IUPAC3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(N)C(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-8(19)11(14(24)25)20-13(23)10-7-22(9-5-3-2-4-6-9)21-12(10)15(16,17)18/h2-8,11H,19H2,1H3,(H,20,23)(H,24,25)
InChIKeyONNOBASPXRAYNE-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.42
Rot. Bonds5

About 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid

3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 69097813) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID69097813
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(N)C(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-8(19)11(14(24)25)20-13(23)10-7-22(9-5-3-2-4-6-9)21-12(10)15(16,17)18/h2-8,11H,19H2,1H3,(H,20,23)(H,24,25)
InChIKeyONNOBASPXRAYNE-UHFFFAOYSA-N
XLogP1.42
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid (CID 69097813) is 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid is CC(N)C(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is ONNOBASPXRAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-8(19)11(14(24)25)20-13(23)10-7-22(9-5-3-2-4-6-9)21-12(10)15(16,17)18/h2-8,11H,19H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 356.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 69097813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).