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

C25H19F4N3O4 — CID 14277360

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H19F4N3O4/c1-31(17-9-12-20-21(13-17)36-25(28,29)35-20)24(33)32-14-19(15-5-3-2-4-6-15)22(30-32)16-7-10-18(11-8-16)34-23(26)27/h2-13,19,23H,14H2,1H3
InChIKeyGXZDANWFXHUONC-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.67
Rot. Bonds5

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277360) has the molecular formula C25H19F4N3O4 and a molecular weight of 501.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277360
Molecular FormulaC25H19F4N3O4
Molecular Weight501.44 g/mol
Exact Mass501.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCN(C(=O)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H19F4N3O4/c1-31(17-9-12-20-21(13-17)36-25(28,29)35-20)24(33)32-14-19(15-5-3-2-4-6-15)22(30-32)16-7-10-18(11-8-16)34-23(26)27/h2-13,19,23H,14H2,1H3
InChIKeyGXZDANWFXHUONC-UHFFFAOYSA-N
XLogP5.67
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 14277360) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-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]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide is CN(C(=O)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is GXZDANWFXHUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O4/c1-31(17-9-12-20-21(13-17)36-25(28,29)35-20)24(33)32-14-19(15-5-3-2-4-6-15)22(30-32)16-7-10-18(11-8-16)34-23(26)27/h2-13,19,23H,14H2,1H3.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(difluoromethoxy)phenyl]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 501.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 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]-N-methyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).