1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde

C25H33N5O3S — CID 166905173

About 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde

1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde (PubChem CID 166905173) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde
• PubChem CID: 166905173
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde
• SMILES: CCSN(C)c1ccc(-c2nn(C(C)(C)C)c(Nc3ccnc(OCCOC)c3)c2C=O)cc1
• InChI: InChI=1S/C25H33N5O3S/c1-7-34-29(5)20-10-8-18(9-11-20)23-21(17-31)24(30(28-23)25(2,3)4)27-19-12-13-26-22(16-19)33-15-14-32-6/h8-13,16-17H,7,14-15H2,1-6H3,(H,26,27)
• InChIKey: DCQCSNCPWWEXDW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde?

The IUPAC name of 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde (CID 166905173) is 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde.

What is the SMILES notation for 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde?

The canonical SMILES for 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde is CCSN(C)c1ccc(-c2nn(C(C)(C)C)c(Nc3ccnc(OCCOC)c3)c2C=O)cc1.

What is the InChIKey of 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde?

The InChIKey is DCQCSNCPWWEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-7-34-29(5)20-10-8-18(9-11-20)23-21(17-31)24(30(28-23)25(2,3)4)27-19-12-13-26-22(16-19)33-15-14-32-6/h8-13,16-17H,7,14-15H2,1-6H3,(H,26,27).

What are the key properties of 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde?

1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde has a molecular weight of 483.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 166905173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).