2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid

C15H20F3N3O3 — CID 120697653

IUPAC2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2CCCCC2C(F)(F)F)cn1
InChIInChI=1S/C15H20F3N3O3/c1-14(2,13(23)24)21-8-9(7-19-21)20-12(22)10-5-3-4-6-11(10)15(16,17)18/h7-8,10-11H,3-6H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJNATXUVMYUIMFC-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697653) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120697653
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2CCCCC2C(F)(F)F)cn1
InChIInChI=1S/C15H20F3N3O3/c1-14(2,13(23)24)21-8-9(7-19-21)20-12(22)10-5-3-4-6-11(10)15(16,17)18/h7-8,10-11H,3-6H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJNATXUVMYUIMFC-UHFFFAOYSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid (CID 120697653) is 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C2CCCCC2C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is JNATXUVMYUIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-14(2,13(23)24)21-8-9(7-19-21)20-12(22)10-5-3-4-6-11(10)15(16,17)18/h7-8,10-11H,3-6H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 347.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).