3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid

C20H25N3O3 — CID 165112515

IUPAC3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCCOc2ccc(C3CCNN3)nc2)cc1
InChIInChI=1S/C20H25N3O3/c24-20(25)10-7-16-5-3-15(4-6-16)2-1-13-26-17-8-9-18(21-14-17)19-11-12-22-23-19/h3-6,8-9,14,19,22-23H,1-2,7,10-13H2,(H,24,25)
InChIKeyWXURCYJYJWMUCC-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.65
Rot. Bonds9

About 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid

3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid (PubChem CID 165112515) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid
PubChem CID165112515
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCCOc2ccc(C3CCNN3)nc2)cc1
InChIInChI=1S/C20H25N3O3/c24-20(25)10-7-16-5-3-15(4-6-16)2-1-13-26-17-8-9-18(21-14-17)19-11-12-22-23-19/h3-6,8-9,14,19,22-23H,1-2,7,10-13H2,(H,24,25)
InChIKeyWXURCYJYJWMUCC-UHFFFAOYSA-N
XLogP2.65
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid (CID 165112515) is 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CCCOc2ccc(C3CCNN3)nc2)cc1.
What is the InChIKey of 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid?
The InChIKey is WXURCYJYJWMUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-20(25)10-7-16-5-3-15(4-6-16)2-1-13-26-17-8-9-18(21-14-17)19-11-12-22-23-19/h3-6,8-9,14,19,22-23H,1-2,7,10-13H2,(H,24,25).
What are the key properties of 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid?
3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]propyl]phenyl]propanoic acid is sourced from PubChem (CID 165112515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).