2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid

C25H20F2N2O4 — CID 155988272

IUPAC2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O4/c1-32-23-5-3-2-4-17(23)14-29-22(16-6-8-18(26)9-7-16)13-21(28-29)20-11-10-19(27)12-24(20)33-15-25(30)31/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyJCBICWOHKVBPGB-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.02
Rot. Bonds8

About 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid

2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid (PubChem CID 155988272) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
PubChem CID155988272
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O4/c1-32-23-5-3-2-4-17(23)14-29-22(16-6-8-18(26)9-7-16)13-21(28-29)20-11-10-19(27)12-24(20)33-15-25(30)31/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyJCBICWOHKVBPGB-UHFFFAOYSA-N
XLogP5.02
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid (CID 155988272) is 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid is COc1ccccc1Cn1nc(-c2ccc(F)cc2OCC(=O)O)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is JCBICWOHKVBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-32-23-5-3-2-4-17(23)14-29-22(16-6-8-18(26)9-7-16)13-21(28-29)20-11-10-19(27)12-24(20)33-15-25(30)31/h2-13H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid?
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 450.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 155988272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).