5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C28H25N3O3S — CID 177392918

About 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 177392918) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 177392918
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: COc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(OC)c3ccccc23)C1
• InChI: InChI=1S/C28H25N3O3S/c1-33-25-16-15-20(19-11-6-7-12-21(19)25)23-17-22(27-24(32)13-8-14-26(27)34-2)30-31(23)28(35)29-18-9-4-3-5-10-18/h3-16,23,32H,17H2,1-2H3,(H,29,35)
• InChIKey: PVCXWOAGDZEJKH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 66.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 177392918) is 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

What is the SMILES notation for 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The canonical SMILES for 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(OC)c3ccccc23)C1.

What is the InChIKey of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The InChIKey is PVCXWOAGDZEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-25-16-15-20(19-11-6-7-12-21(19)25)23-17-22(27-24(32)13-8-14-26(27)34-2)30-31(23)28(35)29-18-9-4-3-5-10-18/h3-16,23,32H,17H2,1-2H3,(H,29,35).

What are the key properties of 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?

5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 483.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxy-6-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 177392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).