3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid

C22H17N3O3 — CID 142526608

IUPAC3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)c1
InChIInChI=1S/C22H17N3O3/c26-22(27)18-6-2-5-17(12-18)16-4-1-3-15(11-16)14-28-19-7-8-20(23-13-19)21-9-10-24-25-21/h1-13H,14H2,(H,24,25)(H,26,27)
InChIKeyZSQSOAYHQYPVGJ-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.42
Rot. Bonds6

About 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid

3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid (PubChem CID 142526608) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid
PubChem CID142526608
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)c1
InChIInChI=1S/C22H17N3O3/c26-22(27)18-6-2-5-17(12-18)16-4-1-3-15(11-16)14-28-19-7-8-20(23-13-19)21-9-10-24-25-21/h1-13H,14H2,(H,24,25)(H,26,27)
InChIKeyZSQSOAYHQYPVGJ-UHFFFAOYSA-N
XLogP4.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid (CID 142526608) is 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)c1.
What is the InChIKey of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid?
The InChIKey is ZSQSOAYHQYPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(27)18-6-2-5-17(12-18)16-4-1-3-15(11-16)14-28-19-7-8-20(23-13-19)21-9-10-24-25-21/h1-13H,14H2,(H,24,25)(H,26,27).
What are the key properties of 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid?
3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 142526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).