4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol

C31H26Cl2N4O2 — CID 177007342

About 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol

4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol (PubChem CID 177007342) has the molecular formula C31H26Cl2N4O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol.

Molecular Properties

• Compound Name: 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
• PubChem CID: 177007342
• Molecular Formula: C31H26Cl2N4O2
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.14
• IUPAC Name: 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
• SMILES: Cc1ccc(Oc2ccc(O)c(C3=NNC(c4ccccc4)C3)c2)c(C2CC(c3ccc(Cl)cc3Cl)=NN2)c1
• InChI: InChI=1S/C31H26Cl2N4O2/c1-18-7-12-31(24(13-18)29-17-27(35-37-29)22-10-8-20(32)14-25(22)33)39-21-9-11-30(38)23(15-21)28-16-26(34-36-28)19-5-3-2-4-6-19/h2-15,26,29,34,37-38H,16-17H2,1H3
• InChIKey: DMLMXWJLWHVQCW-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 78.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol?

The IUPAC name of 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol (CID 177007342) is 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol.

What is the SMILES notation for 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol?

The canonical SMILES for 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol is Cc1ccc(Oc2ccc(O)c(C3=NNC(c4ccccc4)C3)c2)c(C2CC(c3ccc(Cl)cc3Cl)=NN2)c1.

What is the InChIKey of 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol?

The InChIKey is DMLMXWJLWHVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O2/c1-18-7-12-31(24(13-18)29-17-27(35-37-29)22-10-8-20(32)14-25(22)33)39-21-9-11-30(38)23(15-21)28-16-26(34-36-28)19-5-3-2-4-6-19/h2-15,26,29,34,37-38H,16-17H2,1H3.

What are the key properties of 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol?

4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol has a molecular weight of 557.48 g/mol, XLogP of 7.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-methylphenoxy]-2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol is sourced from PubChem (CID 177007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).