3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid

C33H28N4O2 — CID 158065196

About 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid

3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 158065196) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
• PubChem CID: 158065196
• Molecular Formula: C33H28N4O2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
• SMILES: Cc1ccc(C2=NN(c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C33H28N4O2/c1-22-11-15-24(16-12-22)30-20-31(37(34-30)28-10-6-7-26(19-28)33(38)39)29-21-36(27-8-4-3-5-9-27)35-32(29)25-17-13-23(2)14-18-25/h3-19,21,31H,20H2,1-2H3,(H,38,39)
• InChIKey: VDDONTZANSKJCU-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid?

The IUPAC name of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid (CID 158065196) is 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid?

The canonical SMILES for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid is Cc1ccc(C2=NN(c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.

What is the InChIKey of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid?

The InChIKey is VDDONTZANSKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-22-11-15-24(16-12-22)30-20-31(37(34-30)28-10-6-7-26(19-28)33(38)39)29-21-36(27-8-4-3-5-9-27)35-32(29)25-17-13-23(2)14-18-25/h3-19,21,31H,20H2,1-2H3,(H,38,39).

What are the key properties of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid?

3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 512.61 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 158065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).