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

C9H11F3N2O2S — CID 19620733

IUPAC3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1CSCCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-6-4-7(9(10,11)12)13-14(6)5-17-3-2-8(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyFDBMUULTVJXTKD-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.38
Rot. Bonds5

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

3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid (PubChem CID 19620733) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid
PubChem CID19620733
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1CSCCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-6-4-7(9(10,11)12)13-14(6)5-17-3-2-8(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyFDBMUULTVJXTKD-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid (CID 19620733) is 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid is Cc1cc(C(F)(F)F)nn1CSCCC(=O)O.
What is the InChIKey of 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid?
The InChIKey is FDBMUULTVJXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-6-4-7(9(10,11)12)13-14(6)5-17-3-2-8(15)16/h4H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid?
3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 19620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).