3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C32H26N4O7 — CID 50888355

About 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 50888355) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 50888355
• Molecular Formula: C32H26N4O7
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: C#CCOc1cccc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c1
• InChI: InChI=1S/C32H26N4O7/c1-4-14-43-25-13-7-8-20(17-25)28(26-18(2)33-35(29(26)37)23-11-5-9-21(15-23)31(39)40)27-19(3)34-36(30(27)38)24-12-6-10-22(16-24)32(41)42/h1,5-13,15-17,28,33-34H,14H2,2-3H3,(H,39,40)(H,41,42)
• InChIKey: WIEXSRNZUWTMKI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 50888355) is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The canonical SMILES for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is C#CCOc1cccc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c1.

What is the InChIKey of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The InChIKey is WIEXSRNZUWTMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-4-14-43-25-13-7-8-20(17-25)28(26-18(2)33-35(29(26)37)23-11-5-9-21(15-23)31(39)40)27-19(3)34-36(30(27)38)24-12-6-10-22(16-24)32(41)42/h1,5-13,15-17,28,33-34H,14H2,2-3H3,(H,39,40)(H,41,42).

What are the key properties of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 578.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50888355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).