2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid

C26H23FN2O3 — CID 110160881

IUPAC2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H23FN2O3/c1-2-32-25-12-11-19(14-26(30)31)13-22(25)23-16-24(20-9-6-10-21(27)15-20)29(28-23)17-18-7-4-3-5-8-18/h3-13,15-16H,2,14,17H2,1H3,(H,30,31)
InChIKeyHSJCFGWMWYMXNY-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.43
Rot. Bonds8

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

2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid (PubChem CID 110160881) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
PubChem CID110160881
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H23FN2O3/c1-2-32-25-12-11-19(14-26(30)31)13-22(25)23-16-24(20-9-6-10-21(27)15-20)29(28-23)17-18-7-4-3-5-8-18/h3-13,15-16H,2,14,17H2,1H3,(H,30,31)
InChIKeyHSJCFGWMWYMXNY-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110076754
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 124988631
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
CID 155988260
4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124959672
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 110077326
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 110161590
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid (CID 110160881) is 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid is CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid?
The InChIKey is HSJCFGWMWYMXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-2-32-25-12-11-19(14-26(30)31)13-22(25)23-16-24(20-9-6-10-21(27)15-20)29(28-23)17-18-7-4-3-5-8-18/h3-13,15-16H,2,14,17H2,1H3,(H,30,31).
What are the key properties of 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid?
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid has a molecular weight of 430.48 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid is sourced from PubChem (CID 110160881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).