2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid

C16H22N6O3 — CID 165112545

IUPAC2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1
InChIInChI=1S/C16H22N6O3/c23-16(24)11-22-10-12(19-21-22)3-1-2-8-25-13-4-5-14(17-9-13)15-6-7-18-20-15/h4-5,9-10,15,18,20H,1-3,6-8,11H2,(H,23,24)
InChIKeyNRZOFYTXKHJTMA-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.70
Rot. Bonds9

About 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid

2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid (PubChem CID 165112545) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid
PubChem CID165112545
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1
InChIInChI=1S/C16H22N6O3/c23-16(24)11-22-10-12(19-21-22)3-1-2-8-25-13-4-5-14(17-9-13)15-6-7-18-20-15/h4-5,9-10,15,18,20H,1-3,6-8,11H2,(H,23,24)
InChIKeyNRZOFYTXKHJTMA-UHFFFAOYSA-N
XLogP0.70
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol
CID 70668920
5-[[6-(1H-Pyrazol-5-yl)-3-pyridinyl]oxy]pentanoic Acid
CID 137487673
US11365192, Example 1-57
CID 137487728
7-[[6-(1H-Pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic Acid
CID 142526524
US11365192, Example 15-1
CID 142526580
US11365192, Example 71-1
CID 142526781
US11365192, Example 7-1
CID 142526800
6-[[6-(1H-Pyrazol-5-yl)-3-pyridinyl]oxy]hexanoic Acid
CID 142527040
US11365192, Example 61-2
CID 146658375
US11365192, Example 1-52
CID 147938201
US11365192, Example 9-4
CID 148592362
US11365192, Example 1-51
CID 154931116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid (CID 165112545) is 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1.
What is the InChIKey of 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid?
The InChIKey is NRZOFYTXKHJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c23-16(24)11-22-10-12(19-21-22)3-1-2-8-25-13-4-5-14(17-9-13)15-6-7-18-20-15/h4-5,9-10,15,18,20H,1-3,6-8,11H2,(H,23,24).
What are the key properties of 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid?
2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 165112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).