2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid

C9H11F3N2O2S — CID 25248535

IUPAC2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid
SMILESCCn1nc(C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-6(4-17-5-8(15)16)3-7(13-14)9(10,11)12/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyGUXMWWUGZXIUFW-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.24
Rot. Bonds5

About 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid

2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 25248535) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid
PubChem CID25248535
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid
SMILESCCn1nc(C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-6(4-17-5-8(15)16)3-7(13-14)9(10,11)12/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyGUXMWWUGZXIUFW-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid (CID 25248535) is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid is CCn1nc(C(F)(F)F)cc1CSCC(=O)O.
What is the InChIKey of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is GUXMWWUGZXIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-14-6(4-17-5-8(15)16)3-7(13-14)9(10,11)12/h3H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid?
2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 268.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 25248535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).