3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one

C25H36N4O3S — CID 55438354

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 55438354) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
• PubChem CID: 55438354
• Molecular Formula: C25H36N4O3S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.25
• IUPAC Name: 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
• SMILES: Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
• InChI: InChI=1S/C25H36N4O3S/c1-18(2)17-29-20(4)23(19(3)26-29)9-11-25(30)28-15-12-21-16-22(8-10-24(21)28)33(31,32)27-13-6-5-7-14-27/h8,10,16,18H,5-7,9,11-15,17H2,1-4H3
• InChIKey: SGECNCBPQMRMKZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?

The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one (CID 55438354) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one.

What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?

The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.

What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?

The InChIKey is SGECNCBPQMRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-18(2)17-29-20(4)23(19(3)26-29)9-11-25(30)28-15-12-21-16-22(8-10-24(21)28)33(31,32)27-13-6-5-7-14-27/h8,10,16,18H,5-7,9,11-15,17H2,1-4H3.

What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 472.66 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 55438354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).