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

C9H11F3N2O4S — CID 25248549

IUPAC2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid
SMILESCCn1nc(C(F)(F)F)cc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H11F3N2O4S/c1-2-14-6(3-7(13-14)9(10,11)12)4-19(17,18)5-8(15)16/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyGKERDFIZGGYJPV-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.92
Rot. Bonds5

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

2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid (PubChem CID 25248549) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid
PubChem CID25248549
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid
SMILESCCn1nc(C(F)(F)F)cc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H11F3N2O4S/c1-2-14-6(3-7(13-14)9(10,11)12)4-19(17,18)5-8(15)16/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyGKERDFIZGGYJPV-UHFFFAOYSA-N
XLogP0.92
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid?
The IUPAC name of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid (CID 25248549) is 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid?
The canonical SMILES for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid is CCn1nc(C(F)(F)F)cc1CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid?
The InChIKey is GKERDFIZGGYJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c1-2-14-6(3-7(13-14)9(10,11)12)4-19(17,18)5-8(15)16/h3H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid?
2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid has a molecular weight of 300.26 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methylsulfonyl]acetic acid is sourced from PubChem (CID 25248549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).