ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate

C19H16FN3O5S — CID 10158914

IUPACethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1COc1ccc(F)cc1-2
InChIInChI=1S/C19H16FN3O5S/c1-2-25-19(24)17-15-10-26-16-8-3-11(20)9-14(16)18(15)23(22-17)12-4-6-13(7-5-12)27-28-29-21/h3-9H,2,10,21H2,1H3
InChIKeyTWNQYSOFMFDGQY-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 10158914) has the molecular formula C19H16FN3O5S and a molecular weight of 417.42 g/mol. Its IUPAC name is ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID10158914
Molecular FormulaC19H16FN3O5S
Molecular Weight417.42 g/mol
Exact Mass417.08
IUPAC Nameethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1COc1ccc(F)cc1-2
InChIInChI=1S/C19H16FN3O5S/c1-2-25-19(24)17-15-10-26-16-8-3-11(20)9-14(16)18(15)23(22-17)12-4-6-13(7-5-12)27-28-29-21/h3-9H,2,10,21H2,1H3
InChIKeyTWNQYSOFMFDGQY-UHFFFAOYSA-N
XLogP3.58
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 10158914) is ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1COc1ccc(F)cc1-2.
What is the InChIKey of ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is TWNQYSOFMFDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S/c1-2-25-19(24)17-15-10-26-16-8-3-11(20)9-14(16)18(15)23(22-17)12-4-6-13(7-5-12)27-28-29-21/h3-9H,2,10,21H2,1H3.
What are the key properties of ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 10158914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).