3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione

C20H19N5O2S — CID 56942868

IUPAC3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione
SMILESCCOc1cnc2ccc(OCc3nn(-c4cnn(C)c4)ccc3=S)cc2c1
InChIInChI=1S/C20H19N5O2S/c1-3-26-17-9-14-8-16(4-5-18(14)21-11-17)27-13-19-20(28)6-7-25(23-19)15-10-22-24(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyGCDCBMHKUUSGRW-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.86
Rot. Bonds6

About 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione

3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione (PubChem CID 56942868) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione.

Molecular Properties

Compound Name3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione
PubChem CID56942868
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione
SMILESCCOc1cnc2ccc(OCc3nn(-c4cnn(C)c4)ccc3=S)cc2c1
InChIInChI=1S/C20H19N5O2S/c1-3-26-17-9-14-8-16(4-5-18(14)21-11-17)27-13-19-20(28)6-7-25(23-19)15-10-22-24(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyGCDCBMHKUUSGRW-UHFFFAOYSA-N
XLogP3.86
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione?
The IUPAC name of 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione (CID 56942868) is 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione.
What is the SMILES notation for 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione?
The canonical SMILES for 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione is CCOc1cnc2ccc(OCc3nn(-c4cnn(C)c4)ccc3=S)cc2c1.
What is the InChIKey of 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione?
The InChIKey is GCDCBMHKUUSGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-26-17-9-14-8-16(4-5-18(14)21-11-17)27-13-19-20(28)6-7-25(23-19)15-10-22-24(2)12-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione?
3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione has a molecular weight of 393.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyquinolin-6-yl)oxymethyl]-1-(1-methylpyrazol-4-yl)pyridazine-4-thione is sourced from PubChem (CID 56942868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).