2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C11H15F3N2O2S — CID 55231084

IUPAC2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCCCn1nc(C(F)(F)F)c(C)c1SCC(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16-10(19-6-8(17)18)7(2)9(15-16)11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyDBRCGFHUAFALHG-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.19
Rot. Bonds6

About 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 55231084) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID55231084
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCCCn1nc(C(F)(F)F)c(C)c1SCC(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-3-4-5-16-10(19-6-8(17)18)7(2)9(15-16)11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyDBRCGFHUAFALHG-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 55231084) is 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CCCCn1nc(C(F)(F)F)c(C)c1SCC(=O)O.
What is the InChIKey of 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is DBRCGFHUAFALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-3-4-5-16-10(19-6-8(17)18)7(2)9(15-16)11(12,13)14/h3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55231084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).