2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid

C28H27FN2O3 — CID 110161570

IUPAC2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
SMILESCCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1
InChIInChI=1S/C28H27FN2O3/c1-2-7-21-12-13-27(34-19-28(32)33)24(16-21)25-18-26(22-10-6-11-23(29)17-22)31(30-25)15-14-20-8-4-3-5-9-20/h3-6,8-13,16-18H,2,7,14-15,19H2,1H3,(H,32,33)
InChIKeyDXNVFSDLWBNYSO-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.01
Rot. Bonds10

About 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid

2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid (PubChem CID 110161570) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
PubChem CID110161570
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
SMILESCCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1
InChIInChI=1S/C28H27FN2O3/c1-2-7-21-12-13-27(34-19-28(32)33)24(16-21)25-18-26(22-10-6-11-23(29)17-22)31(30-25)15-14-20-8-4-3-5-9-20/h3-6,8-13,16-18H,2,7,14-15,19H2,1H3,(H,32,33)
InChIKeyDXNVFSDLWBNYSO-UHFFFAOYSA-N
XLogP6.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid (CID 110161570) is 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid is CCCc1ccc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(CCc3ccccc3)n2)c1.
What is the InChIKey of 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid?
The InChIKey is DXNVFSDLWBNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-7-21-12-13-27(34-19-28(32)33)24(16-21)25-18-26(22-10-6-11-23(29)17-22)31(30-25)15-14-20-8-4-3-5-9-20/h3-6,8-13,16-18H,2,7,14-15,19H2,1H3,(H,32,33).
What are the key properties of 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid?
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid has a molecular weight of 458.53 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid is sourced from PubChem (CID 110161570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).