4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

C25H18ClN3O3 — CID 51436112

About 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (PubChem CID 51436112) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
• PubChem CID: 51436112
• Molecular Formula: C25H18ClN3O3
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.10
• IUPAC Name: 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
• SMILES: Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(C(=O)O)cc2)C3=O)cc1
• InChI: InChI=1S/C25H18ClN3O3/c1-14-6-8-15(9-7-14)21-20-22(28-27-21)24(30)29(17-12-10-16(11-13-17)25(31)32)23(20)18-4-2-3-5-19(18)26/h2-13,23H,1H3,(H,27,28)(H,31,32)/t23-/m1/s1
• InChIKey: GEXWOAADCSXIHV-HSZRJFAPSA-N
• XLogP: 5.49
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?

The IUPAC name of 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (CID 51436112) is 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?

The canonical SMILES for 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(C(=O)O)cc2)C3=O)cc1.

What is the InChIKey of 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?

The InChIKey is GEXWOAADCSXIHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c1-14-6-8-15(9-7-14)21-20-22(28-27-21)24(30)29(17-12-10-16(11-13-17)25(31)32)23(20)18-4-2-3-5-19(18)26/h2-13,23H,1H3,(H,27,28)(H,31,32)/t23-/m1/s1.

What are the key properties of 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?

4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid has a molecular weight of 443.89 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 51436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).