5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione

C23H29N3O3S — CID 135524070

About 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione

5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione (PubChem CID 135524070) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione.

Molecular Properties

• Compound Name: 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione
• PubChem CID: 135524070
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione
• SMILES: CCc1cc(-c2[nH][nH]c(=S)c2-c2ccc(OC)c(N(CC)C(C)C)c2)c(O)cc1O
• InChI: InChI=1S/C23H29N3O3S/c1-6-14-10-16(19(28)12-18(14)27)22-21(23(30)25-24-22)15-8-9-20(29-5)17(11-15)26(7-2)13(3)4/h8-13,27-28H,6-7H2,1-5H3,(H2,24,25,30)
• InChIKey: GNIYINLFXMACKI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione?

The IUPAC name of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione (CID 135524070) is 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione.

What is the SMILES notation for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione?

The canonical SMILES for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione is CCc1cc(-c2[nH][nH]c(=S)c2-c2ccc(OC)c(N(CC)C(C)C)c2)c(O)cc1O.

What is the InChIKey of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione?

The InChIKey is GNIYINLFXMACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-14-10-16(19(28)12-18(14)27)22-21(23(30)25-24-22)15-8-9-20(29-5)17(11-15)26(7-2)13(3)4/h8-13,27-28H,6-7H2,1-5H3,(H2,24,25,30).

What are the key properties of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione?

5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione has a molecular weight of 427.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-[ethyl(propan-2-yl)amino]-4-methoxyphenyl]-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 135524070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).