3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide

C22H27Cl2N5O5S — CID 68554072

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide

3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide (PubChem CID 68554072) has the molecular formula C22H27Cl2N5O5S and a molecular weight of 544.46 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide.

Molecular Properties

• Compound Name: 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide
• PubChem CID: 68554072
• Molecular Formula: C22H27Cl2N5O5S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide
• SMILES: CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2nnc(C)o2)nn1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H27Cl2N5O5S/c1-3-4-5-10-35(31,32)28-20(30)9-8-18-12-21(33-14-22-26-25-15(2)34-22)27-29(18)13-16-6-7-17(23)11-19(16)24/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3,(H,28,30)
• InChIKey: HDWBEQVFWAZAJF-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 129.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide?

The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide (CID 68554072) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide.

What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide?

The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2nnc(C)o2)nn1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide?

The InChIKey is HDWBEQVFWAZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O5S/c1-3-4-5-10-35(31,32)28-20(30)9-8-18-12-21(33-14-22-26-25-15(2)34-22)27-29(18)13-16-6-7-17(23)11-19(16)24/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3,(H,28,30).

What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide?

3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide has a molecular weight of 544.46 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]pyrazol-5-yl]-N-pentylsulfonylpropanamide is sourced from PubChem (CID 68554072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).