2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine

C25H31Cl2N3O — CID 123462608

IUPAC2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NN(Cc3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C25H31Cl2N3O/c1-19-5-2-13-29(19)14-4-16-31-23-11-8-20(9-12-23)25-6-3-15-30(28-25)18-21-7-10-22(26)17-24(21)27/h7-12,17,19H,2-6,13-16,18H2,1H3/t19-/m1/s1
InChIKeyBQRVWEIKDKOWEG-LJQANCHMSA-N
MW460.45 g/mol
LogP6.25
Rot. Bonds8

About 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine

2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine (PubChem CID 123462608) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine
PubChem CID123462608
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NN(Cc3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C25H31Cl2N3O/c1-19-5-2-13-29(19)14-4-16-31-23-11-8-20(9-12-23)25-6-3-15-30(28-25)18-21-7-10-22(26)17-24(21)27/h7-12,17,19H,2-6,13-16,18H2,1H3/t19-/m1/s1
InChIKeyBQRVWEIKDKOWEG-LJQANCHMSA-N
XLogP6.25
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine (CID 123462608) is 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine is C[C@@H]1CCCN1CCCOc1ccc(C2=NN(Cc3ccc(Cl)cc3Cl)CCC2)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine?
The InChIKey is BQRVWEIKDKOWEG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c1-19-5-2-13-29(19)14-4-16-31-23-11-8-20(9-12-23)25-6-3-15-30(28-25)18-21-7-10-22(26)17-24(21)27/h7-12,17,19H,2-6,13-16,18H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine?
2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine has a molecular weight of 460.45 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine is sourced from PubChem (CID 123462608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).