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

C27H25FN2O4 — CID 110160895

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

2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid (PubChem CID 110160895) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
• PubChem CID: 110160895
• Molecular Formula: C27H25FN2O4
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.18
• IUPAC Name: 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
• SMILES: CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2OC)n1
• InChI: InChI=1S/C27H25FN2O4/c1-3-34-26-12-11-18(14-27(31)32)13-22(26)23-16-24(19-8-6-9-21(28)15-19)30(29-23)17-20-7-4-5-10-25(20)33-2/h4-13,15-16H,3,14,17H2,1-2H3,(H,31,32)
• InChIKey: GLZAKPCRACKIRY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid (CID 110160895) is 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid is CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2OC)n1.

What is the InChIKey of 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid?

The InChIKey is GLZAKPCRACKIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-3-34-26-12-11-18(14-27(31)32)13-22(26)23-16-24(19-8-6-9-21(28)15-19)30(29-23)17-20-7-4-5-10-25(20)33-2/h4-13,15-16H,3,14,17H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid?

2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 460.51 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 110160895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).