N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

C22H16F4N4O5 — CID 134397194

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 134397194) has the molecular formula C22H16F4N4O5 and a molecular weight of 492.39 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134397194
• Molecular Formula: C22H16F4N4O5
• Molecular Weight: 492.39 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C22H16F4N4O5/c23-21(24)30-10-13(16(29-30)12-7-4-8-15-18(12)35-22(25,26)34-15)20(33)28-14(17(31)19(27)32)9-11-5-2-1-3-6-11/h1-8,10,14,21H,9H2,(H2,27,32)(H,28,33)
• InChIKey: HSIZSVJBJQWZEZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.39
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (CID 134397194) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OC(F)(F)O2.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?

The InChIKey is HSIZSVJBJQWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O5/c23-21(24)30-10-13(16(29-30)12-7-4-8-15-18(12)35-22(25,26)34-15)20(33)28-14(17(31)19(27)32)9-11-5-2-1-3-6-11/h1-8,10,14,21H,9H2,(H2,27,32)(H,28,33).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134397194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).