3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid

C19H19N3O3 — CID 149092398

IUPAC3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid
SMILESO=C(O)c1cccc(CCCCOc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C19H19N3O3/c23-19(24)15-6-3-5-14(12-15)4-1-2-11-25-16-7-8-17(20-13-16)18-9-10-21-22-18/h3,5-10,12-13H,1-2,4,11H2,(H,21,22)(H,23,24)
InChIKeyQSQMFJRCLOGAIO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.57
Rot. Bonds8

About 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid

3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid (PubChem CID 149092398) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid
PubChem CID149092398
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid
SMILESO=C(O)c1cccc(CCCCOc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C19H19N3O3/c23-19(24)15-6-3-5-14(12-15)4-1-2-11-25-16-7-8-17(20-13-16)18-9-10-21-22-18/h3,5-10,12-13H,1-2,4,11H2,(H,21,22)(H,23,24)
InChIKeyQSQMFJRCLOGAIO-UHFFFAOYSA-N
XLogP3.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
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 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid?
The IUPAC name of 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid (CID 149092398) is 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid.
What is the SMILES notation for 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid?
The canonical SMILES for 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid is O=C(O)c1cccc(CCCCOc2ccc(-c3ccn[nH]3)nc2)c1.
What is the InChIKey of 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid?
The InChIKey is QSQMFJRCLOGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-19(24)15-6-3-5-14(12-15)4-1-2-11-25-16-7-8-17(20-13-16)18-9-10-21-22-18/h3,5-10,12-13H,1-2,4,11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid?
3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]butyl]benzoic acid is sourced from PubChem (CID 149092398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).