2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C11H14F2N2O2S — CID 55127432

IUPAC2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C1CC1)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H14F2N2O2S/c1-6(7-2-3-7)15-9(18-5-10(16)17)4-8(14-15)11(12)13/h4,6-7,11H,2-3,5H2,1H3,(H,16,17)
InChIKeyXKOXRFCQYMTNLP-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.97
Rot. Bonds6

About 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 55127432) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID55127432
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C1CC1)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H14F2N2O2S/c1-6(7-2-3-7)15-9(18-5-10(16)17)4-8(14-15)11(12)13/h4,6-7,11H,2-3,5H2,1H3,(H,16,17)
InChIKeyXKOXRFCQYMTNLP-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 55127432) is 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CC(C1CC1)n1nc(C(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is XKOXRFCQYMTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-6(7-2-3-7)15-9(18-5-10(16)17)4-8(14-15)11(12)13/h4,6-7,11H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 276.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).