2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C10H14F3N3O2S — CID 55103577

IUPAC2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCN(C)CCn1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-15(2)3-4-16-8(19-6-9(17)18)5-7(14-16)10(11,12)13/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyDBIHTXOTIKQROE-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.64
Rot. Bonds6

About 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 55103577) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID55103577
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCN(C)CCn1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-15(2)3-4-16-8(19-6-9(17)18)5-7(14-16)10(11,12)13/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyDBIHTXOTIKQROE-UHFFFAOYSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 55103577) is 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CN(C)CCn1nc(C(F)(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is DBIHTXOTIKQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-15(2)3-4-16-8(19-6-9(17)18)5-7(14-16)10(11,12)13/h5H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 297.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55103577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).