N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C29H21ClFN3O2 — CID 171984919

IUPACN-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(c1ccccc1)c1ccc(NC(=O)N2CC(c3ccc(F)cc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C29H21ClFN3O2/c30-23-12-6-20(7-13-23)27-26(19-8-14-24(31)15-9-19)18-34(33-27)29(36)32-25-16-10-22(11-17-25)28(35)21-4-2-1-3-5-21/h1-17,26H,18H2,(H,32,36)
InChIKeyFXYUNGXXHLPXCW-UHFFFAOYSA-N
MW497.96 g/mol
LogP6.75
Rot. Bonds5

About N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 171984919) has the molecular formula C29H21ClFN3O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID171984919
Molecular FormulaC29H21ClFN3O2
Molecular Weight497.96 g/mol
Exact Mass497.13
IUPAC NameN-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(c1ccccc1)c1ccc(NC(=O)N2CC(c3ccc(F)cc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C29H21ClFN3O2/c30-23-12-6-20(7-13-23)27-26(19-8-14-24(31)15-9-19)18-34(33-27)29(36)32-25-16-10-22(11-17-25)28(35)21-4-2-1-3-5-21/h1-17,26H,18H2,(H,32,36)
InChIKeyFXYUNGXXHLPXCW-UHFFFAOYSA-N
XLogP6.75
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277283
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
5-(4-anilinophenyl)-N-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14256918
(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
5-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277380
N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 21294628
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
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14277424
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylsulfanylphenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 45036589
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 171984919) is N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(c1ccccc1)c1ccc(NC(=O)N2CC(c3ccc(F)cc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is FXYUNGXXHLPXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c30-23-12-6-20(7-13-23)27-26(19-8-14-24(31)15-9-19)18-34(33-27)29(36)32-25-16-10-22(11-17-25)28(35)21-4-2-1-3-5-21/h1-17,26H,18H2,(H,32,36).
What are the key properties of N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 171984919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).