N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C23H17BrF3N3O2 — CID 13191298

IUPACN-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17BrF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31)
InChIKeyATBSEUWIOONTJG-UHFFFAOYSA-N
MW504.31 g/mol
LogP6.23
Rot. Bonds5

About N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191298) has the molecular formula C23H17BrF3N3O2 and a molecular weight of 504.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191298
Molecular FormulaC23H17BrF3N3O2
Molecular Weight504.31 g/mol
Exact Mass503.05
IUPAC NameN-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17BrF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31)
InChIKeyATBSEUWIOONTJG-UHFFFAOYSA-N
XLogP6.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-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-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 13191298) is N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ATBSEUWIOONTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31).
What are the key properties of N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 504.31 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).