2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid

C12H14F3N3O3S — CID 119210637

IUPAC2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)9-1-2-17(16-9)6-10(19)18-3-4-22-7-8(18)5-11(20)21/h1-2,8H,3-7H2,(H,20,21)
InChIKeyZCBJYUQASWTWEA-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.32
Rot. Bonds4

About 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210637) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210637
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3S/c13-12(14,15)9-1-2-17(16-9)6-10(19)18-3-4-22-7-8(18)5-11(20)21/h1-2,8H,3-7H2,(H,20,21)
InChIKeyZCBJYUQASWTWEA-UHFFFAOYSA-N
XLogP1.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.32
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-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid (CID 119210637) is 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ZCBJYUQASWTWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c13-12(14,15)9-1-2-17(16-9)6-10(19)18-3-4-22-7-8(18)5-11(20)21/h1-2,8H,3-7H2,(H,20,21).
What are the key properties of 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 337.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).