5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid

C26H24N2O3 — CID 71567376

IUPAC5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H24N2O3/c29-26(30)17-9-10-18-31-25-16-8-7-15-22(25)23-19-24(20-11-3-1-4-12-20)28(27-23)21-13-5-2-6-14-21/h1-8,11-16,19H,9-10,17-18H2,(H,29,30)
InChIKeyNIHAIVDZQCOTDI-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.84
Rot. Bonds9

About 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid

5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid (PubChem CID 71567376) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid
PubChem CID71567376
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H24N2O3/c29-26(30)17-9-10-18-31-25-16-8-7-15-22(25)23-19-24(20-11-3-1-4-12-20)28(27-23)21-13-5-2-6-14-21/h1-8,11-16,19H,9-10,17-18H2,(H,29,30)
InChIKeyNIHAIVDZQCOTDI-UHFFFAOYSA-N
XLogP5.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
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 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid?
The IUPAC name of 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid (CID 71567376) is 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid is O=C(O)CCCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid?
The InChIKey is NIHAIVDZQCOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c29-26(30)17-9-10-18-31-25-16-8-7-15-22(25)23-19-24(20-11-3-1-4-12-20)28(27-23)21-13-5-2-6-14-21/h1-8,11-16,19H,9-10,17-18H2,(H,29,30).
What are the key properties of 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid?
5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,5-diphenylpyrazol-3-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 71567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).