ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid

C15H24F3N3O2 — CID 144862594

IUPACethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCC.Cc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1
InChIInChI=1S/C13H18F3N3O2.C2H6/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16;1-2/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21);1-2H3
InChIKeyZOSUEYYTSKLLOL-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.20
Rot. Bonds4

About ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid

ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (PubChem CID 144862594) has the molecular formula C15H24F3N3O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
PubChem CID144862594
Molecular FormulaC15H24F3N3O2
Molecular Weight335.37 g/mol
Exact Mass335.18
IUPAC Nameethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCC.Cc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1
InChIInChI=1S/C13H18F3N3O2.C2H6/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16;1-2/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21);1-2H3
InChIKeyZOSUEYYTSKLLOL-UHFFFAOYSA-N
XLogP3.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (CID 144862594) is ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is CC.Cc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1.
What is the InChIKey of ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is ZOSUEYYTSKLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2.C2H6/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16;1-2/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 335.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 144862594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).