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

C16H22F3N3O3S — CID 120520577

IUPAC2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H22F3N3O3S/c1-9(14-10(2)20-22(11(14)3)8-16(17,18)19)15(25)21-4-5-26-7-12(21)6-13(23)24/h9,12H,4-8H2,1-3H3,(H,23,24)
InChIKeyDQSOVIUIJVGCKO-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.58
Rot. Bonds5

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

2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520577) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520577
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H22F3N3O3S/c1-9(14-10(2)20-22(11(14)3)8-16(17,18)19)15(25)21-4-5-26-7-12(21)6-13(23)24/h9,12H,4-8H2,1-3H3,(H,23,24)
InChIKeyDQSOVIUIJVGCKO-UHFFFAOYSA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.58
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]propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid (CID 120520577) is 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]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]propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DQSOVIUIJVGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-9(14-10(2)20-22(11(14)3)8-16(17,18)19)15(25)21-4-5-26-7-12(21)6-13(23)24/h9,12H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 393.43 g/mol, XLogP of 2.58, 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]propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).