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

C25H22N2O3 — CID 10000925

IUPAC2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2cc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H22N2O3/c28-24(29)18-30-22-13-7-8-19(16-22)14-15-27-17-23(20-9-3-1-4-10-20)25(26-27)21-11-5-2-6-12-21/h1-13,16-17H,14-15,18H2,(H,28,29)
InChIKeyBTFRTIRRPBIYAG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.92
Rot. Bonds8

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

2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid (PubChem CID 10000925) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
PubChem CID10000925
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2cc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H22N2O3/c28-24(29)18-30-22-13-7-8-19(16-22)14-15-27-17-23(20-9-3-1-4-10-20)25(26-27)21-11-5-2-6-12-21/h1-13,16-17H,14-15,18H2,(H,28,29)
InChIKeyBTFRTIRRPBIYAG-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bms-309403
CID 16122583
[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
2-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenoxy]acetic acid
CID 10272453
2-[[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]methoxy]acetic acid
CID 23017109
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
[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
ethyl N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}glycinate
CID 23724044
2-[3-[2-(1,5-Diphenylpyrazol-3-yl)phenyl]phenoxy]acetic acid
CID 49871914
2-[3,4-bis(4-methoxyphenyl)-1H-pyrazol-1-yl]-1-ethanol
CID 1480554
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid (CID 10000925) is 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCn2cc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
The InChIKey is BTFRTIRRPBIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-24(29)18-30-22-13-7-8-19(16-22)14-15-27-17-23(20-9-3-1-4-10-20)25(26-27)21-11-5-2-6-12-21/h1-13,16-17H,14-15,18H2,(H,28,29).
What are the key properties of 2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(3,4-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 4.92, 8 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-diphenylpyrazol-1-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10000925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).