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

C8H9F3N2O2S — CID 19620732

IUPAC2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CSCC(=O)O
InChIInChI=1S/C8H9F3N2O2S/c1-5-2-6(8(9,10)11)12-13(5)4-16-3-7(14)15/h2H,3-4H2,1H3,(H,14,15)
InChIKeyKBWBKOUXOUKGAQ-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.99
Rot. Bonds4

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

2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid (PubChem CID 19620732) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid
PubChem CID19620732
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CSCC(=O)O
InChIInChI=1S/C8H9F3N2O2S/c1-5-2-6(8(9,10)11)12-13(5)4-16-3-7(14)15/h2H,3-4H2,1H3,(H,14,15)
InChIKeyKBWBKOUXOUKGAQ-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid (CID 19620732) is 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid is Cc1cc(C(F)(F)F)nn1CSCC(=O)O.
What is the InChIKey of 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid?
The InChIKey is KBWBKOUXOUKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-5-2-6(8(9,10)11)12-13(5)4-16-3-7(14)15/h2H,3-4H2,1H3,(H,14,15).
What are the key properties of 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid?
2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid has a molecular weight of 254.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 19620732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).