ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate

C6H7FN2O3S — CID 172573024

IUPACethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OSF)n[nH]1
InChIInChI=1S/C6H7FN2O3S/c1-2-11-6(10)4-3-5(9-8-4)12-13-7/h3H,2H2,1H3,(H,8,9)
InChIKeyFZWWCHFAMPKLSD-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.50
Rot. Bonds4

About ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate

ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate (PubChem CID 172573024) has the molecular formula C6H7FN2O3S and a molecular weight of 206.20 g/mol. Its IUPAC name is ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
PubChem CID172573024
Molecular FormulaC6H7FN2O3S
Molecular Weight206.20 g/mol
Exact Mass206.02
IUPAC Nameethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OSF)n[nH]1
InChIInChI=1S/C6H7FN2O3S/c1-2-11-6(10)4-3-5(9-8-4)12-13-7/h3H,2H2,1H3,(H,8,9)
InChIKeyFZWWCHFAMPKLSD-UHFFFAOYSA-N
XLogP1.50
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate 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 ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate (CID 172573024) is ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(OSF)n[nH]1.
What is the InChIKey of ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate?
The InChIKey is FZWWCHFAMPKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O3S/c1-2-11-6(10)4-3-5(9-8-4)12-13-7/h3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate?
ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 172573024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).