ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate

C7H9FN2O2S — CID 155576664

IUPACethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(SF)cc1C
InChIInChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-5(2)4-10(9-6)13-8/h4H,3H2,1-2H3
InChIKeyKIBMVIBCUWIFSB-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.75
Rot. Bonds3

About ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate

ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate (PubChem CID 155576664) has the molecular formula C7H9FN2O2S and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate
PubChem CID155576664
Molecular FormulaC7H9FN2O2S
Molecular Weight204.23 g/mol
Exact Mass204.04
IUPAC Nameethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(SF)cc1C
InChIInChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-5(2)4-10(9-6)13-8/h4H,3H2,1-2H3
InChIKeyKIBMVIBCUWIFSB-UHFFFAOYSA-N
XLogP1.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate (CID 155576664) is ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(SF)cc1C.
What is the InChIKey of ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate?
The InChIKey is KIBMVIBCUWIFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2S/c1-3-12-7(11)6-5(2)4-10(9-6)13-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate?
ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluorosulfanyl-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155576664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).