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

C24H17BrF5N3O3 — CID 13235758

IUPACN-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17BrF5N3O3/c25-24(29,30)36-19-11-7-17(8-12-19)31-23(34)33-13-20(14-1-5-16(26)6-2-14)21(32-33)15-3-9-18(10-4-15)35-22(27)28/h1-12,20,22H,13H2,(H,31,34)
InChIKeyQJWXVHPFZKWWIO-UHFFFAOYSA-N
MW570.31 g/mol
LogP6.79
Rot. Bonds7

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

N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13235758) has the molecular formula C24H17BrF5N3O3 and a molecular weight of 570.31 g/mol. Its IUPAC name is N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID13235758
Molecular FormulaC24H17BrF5N3O3
Molecular Weight570.31 g/mol
Exact Mass569.04
IUPAC NameN-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17BrF5N3O3/c25-24(29,30)36-19-11-7-17(8-12-19)31-23(34)33-13-20(14-1-5-16(26)6-2-14)21(32-33)15-3-9-18(10-4-15)35-22(27)28/h1-12,20,22H,13H2,(H,31,34)
InChIKeyQJWXVHPFZKWWIO-UHFFFAOYSA-N
XLogP6.79
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.31
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 13235758) is N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)Br)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QJWXVHPFZKWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF5N3O3/c25-24(29,30)36-19-11-7-17(8-12-19)31-23(34)33-13-20(14-1-5-16(26)6-2-14)21(32-33)15-3-9-18(10-4-15)35-22(27)28/h1-12,20,22H,13H2,(H,31,34).
What are the key properties of N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 570.31 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13235758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).