ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate

C10H10N4O2S — CID 54199440

IUPACethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cnccn2)c1=S
InChIInChI=1S/C10H10N4O2S/c1-2-16-10(15)7-5-13-14(9(7)17)8-6-11-3-4-12-8/h3-6,13H,2H2,1H3
InChIKeyPOEGDSRZSAENPS-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate

ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate (PubChem CID 54199440) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
PubChem CID54199440
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Nameethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cnccn2)c1=S
InChIInChI=1S/C10H10N4O2S/c1-2-16-10(15)7-5-13-14(9(7)17)8-6-11-3-4-12-8/h3-6,13H,2H2,1H3
InChIKeyPOEGDSRZSAENPS-UHFFFAOYSA-N
XLogP1.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate (CID 54199440) is ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2cnccn2)c1=S.
What is the InChIKey of ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The InChIKey is POEGDSRZSAENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-2-16-10(15)7-5-13-14(9(7)17)8-6-11-3-4-12-8/h3-6,13H,2H2,1H3.
What are the key properties of ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrazin-2-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 54199440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).