N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide

C23H16F3N3O3 — CID 14277424

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccccc2)=N1
InChIInChI=1S/C23H16F3N3O3/c24-16-8-6-14(7-9-16)18-13-29(28-21(18)15-4-2-1-3-5-15)22(30)27-17-10-11-19-20(12-17)32-23(25,26)31-19/h1-12,18H,13H2,(H,27,30)
InChIKeyUOOJHZSIZYGJGE-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.18
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277424) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277424
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccccc2)=N1
InChIInChI=1S/C23H16F3N3O3/c24-16-8-6-14(7-9-16)18-13-29(28-21(18)15-4-2-1-3-5-15)22(30)27-17-10-11-19-20(12-17)32-23(25,26)31-19/h1-12,18H,13H2,(H,27,30)
InChIKeyUOOJHZSIZYGJGE-UHFFFAOYSA-N
XLogP5.18
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 14277424) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccccc2)=N1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is UOOJHZSIZYGJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-16-8-6-14(7-9-16)18-13-29(28-21(18)15-4-2-1-3-5-15)22(30)27-17-10-11-19-20(12-17)32-23(25,26)31-19/h1-12,18H,13H2,(H,27,30).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).