N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

C27H26FN3O3 — CID 70408799

About N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408799) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70408799
• Molecular Formula: C27H26FN3O3
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.20
• IUPAC Name: N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
• SMILES: COc1ccc(C2=C(c3ccc(F)cc3)CN(C(=O)Nc3ccc4c(c3)CC(C)(C)O4)N2)cc1
• InChI: InChI=1S/C27H26FN3O3/c1-27(2)15-19-14-21(10-13-24(19)34-27)29-26(32)31-16-23(17-4-8-20(28)9-5-17)25(30-31)18-6-11-22(33-3)12-7-18/h4-14,30H,15-16H2,1-3H3,(H,29,32)
• InChIKey: VVFAIEZYIQQYDJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.47
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-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70408799) is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is COc1ccc(C2=C(c3ccc(F)cc3)CN(C(=O)Nc3ccc4c(c3)CC(C)(C)O4)N2)cc1.

What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is VVFAIEZYIQQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-27(2)15-19-14-21(10-13-24(19)34-27)29-26(32)31-16-23(17-4-8-20(28)9-5-17)25(30-31)18-6-11-22(33-3)12-7-18/h4-14,30H,15-16H2,1-3H3,(H,29,32).

What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 5.47, 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-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).