6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid

C25H29FN2O5 — CID 154594052

About 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid

6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid (PubChem CID 154594052) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid
• PubChem CID: 154594052
• Molecular Formula: C25H29FN2O5
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.21
• IUPAC Name: 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid
• SMILES: CC(C)C(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1n[nH]c(-c2ccco2)c1F
• InChI: InChI=1S/C25H29FN2O5/c1-16(2)18(25(31)24-22(26)23(27-28-24)20-11-8-14-33-20)15-17-9-5-6-10-19(17)32-13-7-3-4-12-21(29)30/h5-6,8-11,14,16,18H,3-4,7,12-13,15H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: JOGSNGOOGPDILH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid (CID 154594052) is 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid is CC(C)C(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1n[nH]c(-c2ccco2)c1F.

What is the InChIKey of 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid?

The InChIKey is JOGSNGOOGPDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-16(2)18(25(31)24-22(26)23(27-28-24)20-11-8-14-33-20)15-17-9-5-6-10-19(17)32-13-7-3-4-12-21(29)30/h5-6,8-11,14,16,18H,3-4,7,12-13,15H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid?

6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid has a molecular weight of 456.51 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid is sourced from PubChem (CID 154594052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).