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

C30H29N3O5S — CID 155518833

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

5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 155518833) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 155518833
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
• SMILES: COc1cccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C30H29N3O5S/c1-35-21-10-7-9-19(14-21)25-17-24(23-13-12-18-8-5-6-11-22(18)28(23)34)32-33(25)30(39)31-20-15-26(36-2)29(38-4)27(16-20)37-3/h5-16,25,34H,17H2,1-4H3,(H,31,39)
• InChIKey: URNSOLYDEGETGO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 84.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 155518833) is 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide.

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

The canonical SMILES for 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is COc1cccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cc(OC)c(OC)c(OC)c2)c1.

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

The InChIKey is URNSOLYDEGETGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-35-21-10-7-9-19(14-21)25-17-24(23-13-12-18-8-5-6-11-22(18)28(23)34)32-33(25)30(39)31-20-15-26(36-2)29(38-4)27(16-20)37-3/h5-16,25,34H,17H2,1-4H3,(H,31,39).

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

5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 543.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxynaphthalen-2-yl)-3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 155518833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).