ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate

C13H15N3O2S — CID 19839478

IUPACethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cccc(CC)n2)c1=S
InChIInChI=1S/C13H15N3O2S/c1-3-9-6-5-7-11(15-9)16-12(19)10(8-14-16)13(17)18-4-2/h5-8,14H,3-4H2,1-2H3
InChIKeyFNMIQITVKYCWSS-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate

ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate (PubChem CID 19839478) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate
PubChem CID19839478
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nameethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cccc(CC)n2)c1=S
InChIInChI=1S/C13H15N3O2S/c1-3-9-6-5-7-11(15-9)16-12(19)10(8-14-16)13(17)18-4-2/h5-8,14H,3-4H2,1-2H3
InChIKeyFNMIQITVKYCWSS-UHFFFAOYSA-N
XLogP2.67
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate (CID 19839478) is ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2cccc(CC)n2)c1=S.
What is the InChIKey of ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The InChIKey is FNMIQITVKYCWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-9-6-5-7-11(15-9)16-12(19)10(8-14-16)13(17)18-4-2/h5-8,14H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate?
ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-ethyl-2-pyridinyl)-3-sulfanylidene-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 19839478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).