2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid

C11H18N2O2S — CID 62408753

IUPAC2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(CC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-4-9-5-10(16-7-11(14)15)13(12-9)6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyLAFJHXPMLPFDRP-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.28
Rot. Bonds6

About 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid

2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408753) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62408753
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(CC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-4-9-5-10(16-7-11(14)15)13(12-9)6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyLAFJHXPMLPFDRP-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid (CID 62408753) is 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid is CCc1cc(SCC(=O)O)n(CC(C)C)n1.
What is the InChIKey of 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is LAFJHXPMLPFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-9-5-10(16-7-11(14)15)13(12-9)6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 242.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).