2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid

C27H24F2N2O5 — CID 110077454

IUPAC2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3cc(F)c(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC
InChIInChI=1S/C27H24F2N2O5/c1-34-24-10-6-9-18(27(24)35-2)23-15-22(30-31(23)12-11-17-7-4-3-5-8-17)19-13-20(28)21(29)14-25(19)36-16-26(32)33/h3-10,13-15H,11-12,16H2,1-2H3,(H,32,33)
InChIKeyHHAHDNRUKOQKIC-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.22
Rot. Bonds10

About 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid

2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (PubChem CID 110077454) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
PubChem CID110077454
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3cc(F)c(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC
InChIInChI=1S/C27H24F2N2O5/c1-34-24-10-6-9-18(27(24)35-2)23-15-22(30-31(23)12-11-17-7-4-3-5-8-17)19-13-20(28)21(29)14-25(19)36-16-26(32)33/h3-10,13-15H,11-12,16H2,1-2H3,(H,32,33)
InChIKeyHHAHDNRUKOQKIC-UHFFFAOYSA-N
XLogP5.22
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (CID 110077454) is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is COc1cccc(-c2cc(-c3cc(F)c(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC.
What is the InChIKey of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The InChIKey is HHAHDNRUKOQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-34-24-10-6-9-18(27(24)35-2)23-15-22(30-31(23)12-11-17-7-4-3-5-8-17)19-13-20(28)21(29)14-25(19)36-16-26(32)33/h3-10,13-15H,11-12,16H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid has a molecular weight of 494.49 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is sourced from PubChem (CID 110077454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).