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

C21H19ClF2N2O3 — CID 110161502

IUPAC2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCC(C)Cn1nc(-c2cc(F)c(F)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(2)10-26-19(13-3-5-14(22)6-4-13)9-18(25-26)15-7-16(23)17(24)8-20(15)29-11-21(27)28/h3-9,12H,10-11H2,1-2H3,(H,27,28)
InChIKeyQWLOACHDJJXBOX-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.27
Rot. Bonds7

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

2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (PubChem CID 110161502) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
PubChem CID110161502
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
SMILESCC(C)Cn1nc(-c2cc(F)c(F)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(2)10-26-19(13-3-5-14(22)6-4-13)9-18(25-26)15-7-16(23)17(24)8-20(15)29-11-21(27)28/h3-9,12H,10-11H2,1-2H3,(H,27,28)
InChIKeyQWLOACHDJJXBOX-UHFFFAOYSA-N
XLogP5.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110161490
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 110077326
2-[4-bromo-2-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 155988289
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 110077379
2-[2-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-chloro-5-methylphenoxy]acetic acid
CID 155988260
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
CID 124955370
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077454
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid (CID 110161502) is 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is CC(C)Cn1nc(-c2cc(F)c(F)cc2OCC(=O)O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
The InChIKey is QWLOACHDJJXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/c1-12(2)10-26-19(13-3-5-14(22)6-4-13)9-18(25-26)15-7-16(23)17(24)8-20(15)29-11-21(27)28/h3-9,12H,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid?
2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid has a molecular weight of 420.84 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid is sourced from PubChem (CID 110161502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).