2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

C20H27N3O3 — CID 24992194

IUPAC2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCO)n2)cc1
InChIInChI=1S/C20H27N3O3/c1-16-4-2-11-22(16)12-3-15-26-18-7-5-17(6-8-18)19-9-10-20(25)23(21-19)13-14-24/h5-10,16,24H,2-4,11-15H2,1H3/t16-/m1/s1
InChIKeyQBWTYVZNFJLATQ-MRXNPFEDSA-N
MW357.45 g/mol
LogP2.16
Rot. Bonds8

About 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (PubChem CID 24992194) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
PubChem CID24992194
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCO)n2)cc1
InChIInChI=1S/C20H27N3O3/c1-16-4-2-11-22(16)12-3-15-26-18-7-5-17(6-8-18)19-9-10-20(25)23(21-19)13-14-24/h5-10,16,24H,2-4,11-15H2,1H3/t16-/m1/s1
InChIKeyQBWTYVZNFJLATQ-MRXNPFEDSA-N
XLogP2.16
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (CID 24992194) is 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCO)n2)cc1.
What is the InChIKey of 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The InChIKey is QBWTYVZNFJLATQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-16-4-2-11-22(16)12-3-15-26-18-7-5-17(6-8-18)19-9-10-20(25)23(21-19)13-14-24/h5-10,16,24H,2-4,11-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one has a molecular weight of 357.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is sourced from PubChem (CID 24992194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).