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

C26H24FN3O2 — CID 70408055

IUPACN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(F)cc4)N3)ccc2O1
InChIInChI=1S/C26H24FN3O2/c1-26(2)15-19-14-21(12-13-23(19)32-26)28-25(31)30-16-22(17-6-4-3-5-7-17)24(29-30)18-8-10-20(27)11-9-18/h3-14,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyJGRBLSIXEFINKH-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.46
Rot. Bonds3

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

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408055) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
PubChem CID70408055
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(F)cc4)N3)ccc2O1
InChIInChI=1S/C26H24FN3O2/c1-26(2)15-19-14-21(12-13-23(19)32-26)28-25(31)30-16-22(17-6-4-3-5-7-17)24(29-30)18-8-10-20(27)11-9-18/h3-14,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyJGRBLSIXEFINKH-UHFFFAOYSA-N
XLogP5.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (CID 70408055) is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is CC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)=C(c4ccc(F)cc4)N3)ccc2O1.
What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is JGRBLSIXEFINKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-26(2)15-19-14-21(12-13-23(19)32-26)28-25(31)30-16-22(17-6-4-3-5-7-17)24(29-30)18-8-10-20(27)11-9-18/h3-14,29H,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-fluorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).