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

C26H23F2N3O2 — CID 14277347

IUPACN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)ccc2O1
InChIInChI=1S/C26H23F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,22H,14-15H2,1-2H3,(H,29,32)
InChIKeyLBNMIJMLVCFFKW-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.71
Rot. Bonds3

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

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277347) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277347
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)ccc2O1
InChIInChI=1S/C26H23F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,22H,14-15H2,1-2H3,(H,29,32)
InChIKeyLBNMIJMLVCFFKW-UHFFFAOYSA-N
XLogP5.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14277347) is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is CC1(C)Cc2cc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)ccc2O1.
What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LBNMIJMLVCFFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,22H,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 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)-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).