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

C18H23N3O2 — CID 53363442

IUPAC4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyDNVBBWNTRFFIHW-CQSZACIVSA-N
MW313.40 g/mol
LogP2.69
Rot. Bonds6

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

4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one (PubChem CID 53363442) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
PubChem CID53363442
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyDNVBBWNTRFFIHW-CQSZACIVSA-N
XLogP2.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
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 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one (CID 53363442) is 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one is C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1.
What is the InChIKey of 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one?
The InChIKey is DNVBBWNTRFFIHW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-4-2-9-21(14)10-3-11-23-17-7-5-15(6-8-17)16-12-18(22)20-19-13-16/h5-8,12-14H,2-4,9-11H2,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one?
4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one has a molecular weight of 313.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 53363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).