3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine

C24H27N3O2S — CID 143841529

IUPAC3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine
SMILESO=S(Cc1ccccc1)c1ccc(-c2ccc(OCCCN3CCCC3)cc2)nn1
InChIInChI=1S/C24H27N3O2S/c28-30(19-20-7-2-1-3-8-20)24-14-13-23(25-26-24)21-9-11-22(12-10-21)29-18-6-17-27-15-4-5-16-27/h1-3,7-14H,4-6,15-19H2
InChIKeyMHLNBKOWZBSOHF-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.32
Rot. Bonds9

About 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine

3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine (PubChem CID 143841529) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine.

Molecular Properties

Compound Name3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine
PubChem CID143841529
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine
SMILESO=S(Cc1ccccc1)c1ccc(-c2ccc(OCCCN3CCCC3)cc2)nn1
InChIInChI=1S/C24H27N3O2S/c28-30(19-20-7-2-1-3-8-20)24-14-13-23(25-26-24)21-9-11-22(12-10-21)29-18-6-17-27-15-4-5-16-27/h1-3,7-14H,4-6,15-19H2
InChIKeyMHLNBKOWZBSOHF-UHFFFAOYSA-N
XLogP4.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 59651922
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756
4-benzyl-2-methyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-pyridazine
CID 123635910
5-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-1H-pyridazin-6-one
CID 59651971
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine?
The IUPAC name of 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine (CID 143841529) is 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine.
What is the SMILES notation for 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine?
The canonical SMILES for 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine is O=S(Cc1ccccc1)c1ccc(-c2ccc(OCCCN3CCCC3)cc2)nn1.
What is the InChIKey of 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine?
The InChIKey is MHLNBKOWZBSOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-30(19-20-7-2-1-3-8-20)24-14-13-23(25-26-24)21-9-11-22(12-10-21)29-18-6-17-27-15-4-5-16-27/h1-3,7-14H,4-6,15-19H2.
What are the key properties of 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine?
3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine has a molecular weight of 421.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfinyl-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazine is sourced from PubChem (CID 143841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).