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

C25H22N2O3 — CID 15068039

IUPAC2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2cc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIInChI=1S/C25H22N2O3/c28-25(29)18-30-23-13-7-8-19(16-23)14-15-21-17-24(20-9-3-1-4-10-20)27(26-21)22-11-5-2-6-12-22/h1-13,16-17H,14-15,18H2,(H,28,29)
InChIKeyJTAFRNFLENEPEL-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.79
Rot. Bonds8

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

2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid (PubChem CID 15068039) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid
PubChem CID15068039
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2cc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIInChI=1S/C25H22N2O3/c28-25(29)18-30-23-13-7-8-19(16-23)14-15-21-17-24(20-9-3-1-4-10-20)27(26-21)22-11-5-2-6-12-22/h1-13,16-17H,14-15,18H2,(H,28,29)
InChIKeyJTAFRNFLENEPEL-UHFFFAOYSA-N
XLogP4.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid (CID 15068039) is 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCc2cc(-c3ccccc3)n(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid?
The InChIKey is JTAFRNFLENEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(29)18-30-23-13-7-8-19(16-23)14-15-21-17-24(20-9-3-1-4-10-20)27(26-21)22-11-5-2-6-12-22/h1-13,16-17H,14-15,18H2,(H,28,29).
What are the key properties of 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,5-diphenylpyrazol-3-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 15068039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).