2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid

C15H20F3N3O3S — CID 120520743

IUPAC2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H20F3N3O3S/c1-9-12(10(2)21(19-9)8-15(16,17)18)6-13(22)20-3-4-25-7-11(20)5-14(23)24/h11H,3-8H2,1-2H3,(H,23,24)
InChIKeyFDYXSAXPFRHSTD-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.02
Rot. Bonds5

About 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520743) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520743
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H20F3N3O3S/c1-9-12(10(2)21(19-9)8-15(16,17)18)6-13(22)20-3-4-25-7-11(20)5-14(23)24/h11H,3-8H2,1-2H3,(H,23,24)
InChIKeyFDYXSAXPFRHSTD-UHFFFAOYSA-N
XLogP2.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid (CID 120520743) is 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is FDYXSAXPFRHSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S/c1-9-12(10(2)21(19-9)8-15(16,17)18)6-13(22)20-3-4-25-7-11(20)5-14(23)24/h11H,3-8H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).