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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Related Compounds

Bms-309403
CID 16122583
Acetic acid, [3-[2-(3,4-diphenyl-1H-pyrazol-1-yl)ethyl]phenoxy]-
CID 10000925
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-7,8-dihydro-naphthalen-1-yloxy]-acetic acid
CID 10321522
[3-[2-(4,5-diphenyl-1H-pyrazole-1-yl)ethyl]phenoxy]acetic acid
CID 10475983
2-(2''-(1-(4-chlorophenyl)-5-phenyl-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872405
2-[3-[2-(1,5-Diphenylpyrazol-3-yl)phenyl]phenoxy]acetic acid
CID 49871914
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl)oxy)acetic acid
CID 73553418
[3-[2-(1,5-diphenyl-1H-pyrazol-3-yl)ethyl]phenoxy]acetic acid
CID 15068039
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-acetic acid
CID 9955518
{5-[2-(4-Benzhydryl-pyrazol-1-yl)-ethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 15236833
2-(((1s,4s)-4-((5-(ethylthio)-4-(2-fluoro-3-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl)methyl)cyclohexyl) methoxy)acetic acid
CID 46235079
US10202350, Example 26
CID 124129069

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).