3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid

C32H33BrN2O5 — CID 110166209

About 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid

3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid (PubChem CID 110166209) has the molecular formula C32H33BrN2O5 and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid
• PubChem CID: 110166209
• Molecular Formula: C32H33BrN2O5
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.16
• IUPAC Name: 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid
• SMILES: CCCOc1cc(CCC(=O)O)ccc1-c1nn(CCc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)O
• InChI: InChI=1S/C32H33BrN2O5/c1-2-19-40-28-20-23(12-15-29(36)37)11-13-26(28)31-27(14-16-30(38)39)32(24-9-6-10-25(33)21-24)35(34-31)18-17-22-7-4-3-5-8-22/h3-11,13,20-21H,2,12,14-19H2,1H3,(H,36,37)(H,38,39)
• InChIKey: YSJDMJZOOPRFNZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid (CID 110166209) is 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid?

The canonical SMILES for 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid is CCCOc1cc(CCC(=O)O)ccc1-c1nn(CCc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)O.

What is the InChIKey of 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid?

The InChIKey is YSJDMJZOOPRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O5/c1-2-19-40-28-20-23(12-15-29(36)37)11-13-26(28)31-27(14-16-30(38)39)32(24-9-6-10-25(33)21-24)35(34-31)18-17-22-7-4-3-5-8-22/h3-11,13,20-21H,2,12,14-19H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid?

3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid has a molecular weight of 605.53 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid is sourced from PubChem (CID 110166209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).