N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

C29H28FN3O4 — CID 70408859

About N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408859) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70408859
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• SMILES: CC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)=C(c4cc(F)c5c(c4)OC(C)(C)O5)N3)ccc2O1
• InChI: InChI=1S/C29H28FN3O4/c1-28(2)15-19-12-20(10-11-23(19)35-28)31-27(34)33-16-21(17-8-6-5-7-9-17)25(32-33)18-13-22(30)26-24(14-18)36-29(3,4)37-26/h5-14,32H,15-16H2,1-4H3,(H,31,34)
• InChIKey: QSKOFMZERMAFFJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (CID 70408859) is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is CC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)=C(c4cc(F)c5c(c4)OC(C)(C)O5)N3)ccc2O1.

What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is QSKOFMZERMAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-28(2)15-19-12-20(10-11-23(19)35-28)31-27(34)33-16-21(17-8-6-5-7-9-17)25(32-33)18-13-22(30)26-24(14-18)36-29(3,4)37-26/h5-14,32H,15-16H2,1-4H3,(H,31,34).

What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(7-fluoro-2,2-dimethyl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).