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

C18H26N6O3 — CID 165112546

IUPAC2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1
InChIInChI=1S/C18H26N6O3/c1-18(2,17(25)26)24-12-13(21-23-24)5-3-4-10-27-14-6-7-15(19-11-14)16-8-9-20-22-16/h6-7,11-12,16,20,22H,3-5,8-10H2,1-2H3,(H,25,26)
InChIKeyTWNPXIWSTUTWDF-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.43
Rot. Bonds9

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

2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid (PubChem CID 165112546) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid
PubChem CID165112546
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1
InChIInChI=1S/C18H26N6O3/c1-18(2,17(25)26)24-12-13(21-23-24)5-3-4-10-27-14-6-7-15(19-11-14)16-8-9-20-22-16/h6-7,11-12,16,20,22H,3-5,8-10H2,1-2H3,(H,25,26)
InChIKeyTWNPXIWSTUTWDF-UHFFFAOYSA-N
XLogP1.43
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid (CID 165112546) is 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(CCCCOc2ccc(C3CCNN3)nc2)nn1.
What is the InChIKey of 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid?
The InChIKey is TWNPXIWSTUTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-18(2,17(25)26)24-12-13(21-23-24)5-3-4-10-27-14-6-7-15(19-11-14)16-8-9-20-22-16/h6-7,11-12,16,20,22H,3-5,8-10H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid?
2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid has a molecular weight of 374.45 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[(6-pyrazolidin-3-yl-3-pyridinyl)oxy]butyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 165112546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).