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

C27H23N3O2S — CID 155518717

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

5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 155518717) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 155518717
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)cc1
• InChI: InChI=1S/C27H23N3O2S/c1-32-21-14-11-19(12-15-21)25-17-24(23-16-13-18-7-5-6-10-22(18)26(23)31)29-30(25)27(33)28-20-8-3-2-4-9-20/h2-16,25,31H,17H2,1H3,(H,28,33)
• InChIKey: MUDROYOJXNDCFW-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 57.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 155518717) is 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

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

The canonical SMILES for 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)cc1.

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

The InChIKey is MUDROYOJXNDCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-32-21-14-11-19(12-15-21)25-17-24(23-16-13-18-7-5-6-10-22(18)26(23)31)29-30(25)27(33)28-20-8-3-2-4-9-20/h2-16,25,31H,17H2,1H3,(H,28,33).

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

5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 453.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 155518717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).