2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid

C13H18N2O4S2 — CID 63354310

IUPAC2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC1(n2nc(C3CC3)cc2SCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S2/c1-13(4-5-21(18,19)8-13)15-11(20-7-12(16)17)6-10(14-15)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyFXQNSJDHMWMZGC-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.47
Rot. Bonds5

About 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid

2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 63354310) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID63354310
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC1(n2nc(C3CC3)cc2SCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S2/c1-13(4-5-21(18,19)8-13)15-11(20-7-12(16)17)6-10(14-15)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyFXQNSJDHMWMZGC-UHFFFAOYSA-N
XLogP1.47
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid (CID 63354310) is 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid is CC1(n2nc(C3CC3)cc2SCC(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is FXQNSJDHMWMZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-13(4-5-21(18,19)8-13)15-11(20-7-12(16)17)6-10(14-15)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 330.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 63354310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).