sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate

C7H10N2O3S — CID 91327758

IUPACsulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
SMILESCC(C(=O)OS)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C7H10N2O3S/c1-4(7(11)12-13)5-3-6(10)9(2)8-5/h3-4,8,13H,1-2H3
InChIKeyRJUXQBVWIAVICL-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.20
Rot. Bonds2

About sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate

sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate (PubChem CID 91327758) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate.

Molecular Properties

Compound Namesulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
PubChem CID91327758
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Namesulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
SMILESCC(C(=O)OS)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C7H10N2O3S/c1-4(7(11)12-13)5-3-6(10)9(2)8-5/h3-4,8,13H,1-2H3
InChIKeyRJUXQBVWIAVICL-UHFFFAOYSA-N
XLogP0.20
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The IUPAC name of sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate (CID 91327758) is sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate.
What is the SMILES notation for sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The canonical SMILES for sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate is CC(C(=O)OS)c1cc(=O)n(C)[nH]1.
What is the InChIKey of sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
The InChIKey is RJUXQBVWIAVICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-4(7(11)12-13)5-3-6(10)9(2)8-5/h3-4,8,13H,1-2H3.
What are the key properties of sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate?
sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate has a molecular weight of 202.23 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate is sourced from PubChem (CID 91327758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).