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

C24H17F4N3O4 — CID 14277313

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17F4N3O4/c25-22(26)33-17-9-6-15(7-10-17)21-18(14-4-2-1-3-5-14)13-31(30-21)23(32)29-16-8-11-19-20(12-16)35-24(27,28)34-19/h1-12,18,22H,13H2,(H,29,32)
InChIKeyYARKOQJOZJCXIU-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.65
Rot. Bonds5

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277313) has the molecular formula C24H17F4N3O4 and a molecular weight of 487.41 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277313
Molecular FormulaC24H17F4N3O4
Molecular Weight487.41 g/mol
Exact Mass487.12
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17F4N3O4/c25-22(26)33-17-9-6-15(7-10-17)21-18(14-4-2-1-3-5-14)13-31(30-21)23(32)29-16-8-11-19-20(12-16)35-24(27,28)34-19/h1-12,18,22H,13H2,(H,29,32)
InChIKeyYARKOQJOZJCXIU-UHFFFAOYSA-N
XLogP5.65
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 14277313) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is YARKOQJOZJCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O4/c25-22(26)33-17-9-6-15(7-10-17)21-18(14-4-2-1-3-5-14)13-31(30-21)23(32)29-16-8-11-19-20(12-16)35-24(27,28)34-19/h1-12,18,22H,13H2,(H,29,32).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 487.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).