5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

C28H25N3O3S — CID 155539207

About 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 155539207) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 155539207
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1
• InChI: InChI=1S/C28H25N3O3S/c1-33-21-13-10-19(11-14-21)26-17-25(24-15-12-18-6-3-4-9-23(18)27(24)32)30-31(26)28(35)29-20-7-5-8-22(16-20)34-2/h3-16,26,32H,17H2,1-2H3,(H,29,35)
• InChIKey: NGAGJZYKTLEWKK-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-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 155539207) is 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

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

The canonical SMILES for 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1.

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

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

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

5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-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-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 155539207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).