4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid

C23H25ClN2O4 — CID 141302553

About 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid

4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid (PubChem CID 141302553) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid
• PubChem CID: 141302553
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid
• SMILES: Cc1c(OCCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(Cl)c2)n[nH]1
• InChI: InChI=1S/C23H25ClN2O4/c1-14(2)30-22-10-9-16(12-18(22)24)19-13-20(26-25-19)17-6-4-7-21(15(17)3)29-11-5-8-23(27)28/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: NACOTCSQUMYJBW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid?

The IUPAC name of 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid (CID 141302553) is 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid is Cc1c(OCCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(Cl)c2)n[nH]1.

What is the InChIKey of 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid?

The InChIKey is NACOTCSQUMYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(2)30-22-10-9-16(12-18(22)24)19-13-20(26-25-19)17-6-4-7-21(15(17)3)29-11-5-8-23(27)28/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,25,26)(H,27,28).

What are the key properties of 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid?

4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid has a molecular weight of 428.92 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 141302553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).