3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

C34H28N4O4 — CID 175667401

About 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (PubChem CID 175667401) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
• PubChem CID: 175667401
• Molecular Formula: C34H28N4O4
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.21
• IUPAC Name: 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
• SMILES: COc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C34H28N4O4/c1-22-11-13-24(14-12-22)32-29(21-37(36-32)27-9-4-3-5-10-27)31-20-30(23-15-17-28(42-2)18-16-23)35-38(31)33(39)25-7-6-8-26(19-25)34(40)41/h3-19,21,31H,20H2,1-2H3,(H,40,41)/t31-/m0/s1
• InChIKey: BYYPOQSHTFEGDL-HKBQPEDESA-N
• XLogP: 6.55
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (CID 175667401) is 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

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

The canonical SMILES for 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is COc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.

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

The InChIKey is BYYPOQSHTFEGDL-HKBQPEDESA-N. The full InChI is InChI=1S/C34H28N4O4/c1-22-11-13-24(14-12-22)32-29(21-37(36-32)27-9-4-3-5-10-27)31-20-30(23-15-17-28(42-2)18-16-23)35-38(31)33(39)25-7-6-8-26(19-25)34(40)41/h3-19,21,31H,20H2,1-2H3,(H,40,41)/t31-/m0/s1.

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

3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid has a molecular weight of 556.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 175667401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).