N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine

C27H39N3O3S — CID 10074125

About N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 10074125) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

• Compound Name: N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
• PubChem CID: 10074125
• Molecular Formula: C27H39N3O3S
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.27
• IUPAC Name: N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
• SMILES: CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)nn3ccccc23)cc1
• InChI: InChI=1S/C27H39N3O3S/c1-5-7-17-29(18-8-6-2)19-11-21-33-23-13-15-24(16-14-23)34(31,32)27-25-12-9-10-20-30(25)28-26(27)22(3)4/h9-10,12-16,20,22H,5-8,11,17-19,21H2,1-4H3
• InChIKey: GIJBGPPVYLNAQQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?

The IUPAC name of N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 10074125) is N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine.

What is the SMILES notation for N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?

The canonical SMILES for N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(C(C)C)nn3ccccc23)cc1.

What is the InChIKey of N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?

The InChIKey is GIJBGPPVYLNAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-5-7-17-29(18-8-6-2)19-11-21-33-23-13-15-24(16-14-23)34(31,32)27-25-12-9-10-20-30(25)28-26(27)22(3)4/h9-10,12-16,20,22H,5-8,11,17-19,21H2,1-4H3.

What are the key properties of N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?

N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 485.69 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[3-[4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 10074125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).