N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

C28H27F2N3O3 — CID 70408101

About N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408101) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70408101
• Molecular Formula: C28H27F2N3O3
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)N2CC(c3ccc(F)cc3)=C(c3ccc(F)cc3)N2)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C28H27F2N3O3/c1-16(2)22-13-21(14-24-26(22)36-28(3,4)35-24)31-27(34)33-15-23(17-5-9-19(29)10-6-17)25(32-33)18-7-11-20(30)12-8-18/h5-14,16,32H,15H2,1-4H3,(H,31,34)
• InChIKey: RRJFERVQQSQPOJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70408101) is N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is CC(C)c1cc(NC(=O)N2CC(c3ccc(F)cc3)=C(c3ccc(F)cc3)N2)cc2c1OC(C)(C)O2.

What is the InChIKey of N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is RRJFERVQQSQPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-16(2)22-13-21(14-24-26(22)36-28(3,4)35-24)31-27(34)33-15-23(17-5-9-19(29)10-6-17)25(32-33)18-7-11-20(30)12-8-18/h5-14,16,32H,15H2,1-4H3,(H,31,34).

What are the key properties of N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?

N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).