3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide

C22H29N5O3 — CID 37055107

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide (PubChem CID 37055107) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide
• PubChem CID: 37055107
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide
• SMILES: Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(CN2C(=O)CNC2=O)c1
• InChI: InChI=1S/C22H29N5O3/c1-14(2)12-27-16(4)19(15(3)25-27)8-9-20(28)24-18-7-5-6-17(10-18)13-26-21(29)11-23-22(26)30/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,23,30)(H,24,28)
• InChIKey: WWNKJOYKHKFMSV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide?

The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide (CID 37055107) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide.

What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide?

The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(CN2C(=O)CNC2=O)c1.

What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide?

The InChIKey is WWNKJOYKHKFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14(2)12-27-16(4)19(15(3)25-27)8-9-20(28)24-18-7-5-6-17(10-18)13-26-21(29)11-23-22(26)30/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,23,30)(H,24,28).

What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide?

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 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]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 37055107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).