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

C25H21ClN2O3 — CID 110077326

IUPAC2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1
InChIInChI=1S/C25H21ClN2O3/c1-17-7-12-24(31-16-25(29)30)21(13-17)22-14-23(19-8-10-20(26)11-9-19)28(27-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyLECUYRJOIYHBHA-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.69
Rot. Bonds7

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

2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid (PubChem CID 110077326) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
PubChem CID110077326
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1
InChIInChI=1S/C25H21ClN2O3/c1-17-7-12-24(31-16-25(29)30)21(13-17)22-14-23(19-8-10-20(26)11-9-19)28(27-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyLECUYRJOIYHBHA-UHFFFAOYSA-N
XLogP5.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
CID 155988260
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-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 155988289
2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110161490
1-benzyl-3-(1-benzyl-5-phenylpyrazol-3-yl)-5-phenylpyrazole
CID 84820888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid (CID 110077326) is 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(Cl)cc3)n(Cc3ccccc3)n2)c1.
What is the InChIKey of 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?
The InChIKey is LECUYRJOIYHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-17-7-12-24(31-16-25(29)30)21(13-17)22-14-23(19-8-10-20(26)11-9-19)28(27-22)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid has a molecular weight of 432.91 g/mol, XLogP of 5.69, 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-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 110077326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).