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

C25H20ClFN2O3 — CID 155988260

IUPAC2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C25H20ClFN2O3/c1-16-10-24(32-15-25(30)31)20(12-21(16)26)22-13-23(18-8-5-9-19(27)11-18)29(28-22)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyNQBOTYHXEQAGQT-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.83
Rot. Bonds7

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

2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid (PubChem CID 155988260) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
PubChem CID155988260
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C25H20ClFN2O3/c1-16-10-24(32-15-25(30)31)20(12-21(16)26)22-13-23(18-8-5-9-19(27)11-18)29(28-22)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyNQBOTYHXEQAGQT-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 110077326
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110076754
2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 110077379
2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110161502
2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 155988289
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 124988631
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid (CID 155988260) is 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)c(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)cc1Cl.
What is the InChIKey of 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid?
The InChIKey is NQBOTYHXEQAGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-16-10-24(32-15-25(30)31)20(12-21(16)26)22-13-23(18-8-5-9-19(27)11-18)29(28-22)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid?
2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid has a molecular weight of 450.90 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid is sourced from PubChem (CID 155988260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).