4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C28H20Cl2FN3O2 — CID 14277283

IUPAC4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H20Cl2FN3O2/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35)
InChIKeyOZUHZZYAFWUAQT-UHFFFAOYSA-N
MW520.39 g/mol
LogP7.96
Rot. Bonds5

About 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277283) has the molecular formula C28H20Cl2FN3O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277283
Molecular FormulaC28H20Cl2FN3O2
Molecular Weight520.39 g/mol
Exact Mass519.09
IUPAC Name4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H20Cl2FN3O2/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35)
InChIKeyOZUHZZYAFWUAQT-UHFFFAOYSA-N
XLogP7.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 21294628
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171984919
N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14075830
5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277380
5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13275000
5-(4-anilinophenyl)-N-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14256918
5-(4-methoxyphenyl)-N-(4-phenoxyphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14277338
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277348
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide;N-(4-chlorophenyl)-4-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 161046518
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 14277283) is 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OZUHZZYAFWUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2FN3O2/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 520.39 g/mol, XLogP of 7.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).