3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C20H19N5O2S — CID 56645488

IUPAC3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCCOc1cnc2ccc(SCc3nn(-c4cnn(C)c4)ccc3=O)cc2c1
InChIInChI=1S/C20H19N5O2S/c1-3-27-16-8-14-9-17(4-5-18(14)21-11-16)28-13-19-20(26)6-7-25(23-19)15-10-22-24(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyMCHMAAKIIJUBOQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.21
Rot. Bonds6

About 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 56645488) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
PubChem CID56645488
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
SMILESCCOc1cnc2ccc(SCc3nn(-c4cnn(C)c4)ccc3=O)cc2c1
InChIInChI=1S/C20H19N5O2S/c1-3-27-16-8-14-9-17(4-5-18(14)21-11-16)28-13-19-20(26)6-7-25(23-19)15-10-22-24(2)12-15/h4-12H,3,13H2,1-2H3
InChIKeyMCHMAAKIIJUBOQ-UHFFFAOYSA-N
XLogP3.21
TPSA74.83 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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The IUPAC name of 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 56645488) is 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.
What is the SMILES notation for 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The canonical SMILES for 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CCOc1cnc2ccc(SCc3nn(-c4cnn(C)c4)ccc3=O)cc2c1.
What is the InChIKey of 3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
The InChIKey is MCHMAAKIIJUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-27-16-8-14-9-17(4-5-18(14)21-11-16)28-13-19-20(26)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)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?
3-[(3-ethoxyquinolin-6-yl)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.21, 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)sulfanylmethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 56645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).