2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid

C31H26N2O3 — CID 10050578

IUPAC2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C31H26N2O3/c34-28(35)22-36-27-18-10-11-23(21-27)19-20-33-31(26-16-8-3-9-17-26)29(24-12-4-1-5-13-24)30(32-33)25-14-6-2-7-15-25/h1-18,21H,19-20,22H2,(H,34,35)
InChIKeyJGMASWJZDKWRLK-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.59
Rot. Bonds9

About 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid

2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid (PubChem CID 10050578) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
PubChem CID10050578
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C31H26N2O3/c34-28(35)22-36-27-18-10-11-23(21-27)19-20-33-31(26-16-8-3-9-17-26)29(24-12-4-1-5-13-24)30(32-33)25-14-6-2-7-15-25/h1-18,21H,19-20,22H2,(H,34,35)
InChIKeyJGMASWJZDKWRLK-UHFFFAOYSA-N
XLogP6.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid (CID 10050578) is 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The InChIKey is JGMASWJZDKWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c34-28(35)22-36-27-18-10-11-23(21-27)19-20-33-31(26-16-8-3-9-17-26)29(24-12-4-1-5-13-24)30(32-33)25-14-6-2-7-15-25/h1-18,21H,19-20,22H2,(H,34,35).
What are the key properties of 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10050578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).