methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate

C32H28N2O3 — CID 10435598

IUPACmethyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C32H28N2O3/c1-36-29(35)23-37-28-19-11-12-24(22-28)20-21-34-32(27-17-9-4-10-18-27)30(25-13-5-2-6-14-25)31(33-34)26-15-7-3-8-16-26/h2-19,22H,20-21,23H2,1H3
InChIKeyVVAQLCPYTBRJSH-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.68
Rot. Bonds9

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

methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate (PubChem CID 10435598) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
PubChem CID10435598
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Namemethyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C32H28N2O3/c1-36-29(35)23-37-28-19-11-12-24(22-28)20-21-34-32(27-17-9-4-10-18-27)30(25-13-5-2-6-14-25)31(33-34)26-15-7-3-8-16-26/h2-19,22H,20-21,23H2,1H3
InChIKeyVVAQLCPYTBRJSH-UHFFFAOYSA-N
XLogP6.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040
methyl 2-[3-[2-[1-(1-ethoxyethyl)-4,5-diphenylimidazol-2-yl]ethyl]phenoxy]acetate
CID 10435449
methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate;hydrate
CID 19982292
methyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 15725742
methyl 2-[5-(3,4,5-triphenylpyrazol-1-yl)pentylsulfonyl]acetate
CID 54196470
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-[(3,5-diphenylphenyl)methoxy]phenoxy]acetate
CID 139707056
methyl 2-[3-(4-oxobutyl)phenoxy]acetate
CID 21221318
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 2-[3-[2-[4,5-bis(3-methylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetate
CID 10003432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate (CID 10435598) is methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate is COC(=O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate?
The InChIKey is VVAQLCPYTBRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-36-29(35)23-37-28-19-11-12-24(22-28)20-21-34-32(27-17-9-4-10-18-27)30(25-13-5-2-6-14-25)31(33-34)26-15-7-3-8-16-26/h2-19,22H,20-21,23H2,1H3.
What are the key properties of methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate?
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate has a molecular weight of 488.59 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate is sourced from PubChem (CID 10435598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).