1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide

C44H39Br2F2N5O2 — CID 161041508

IUPAC1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1cc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)n[nH]1.Cc1cc(-c2ccc(C)c(Br)c2)n[nH]1
InChIInChI=1S/C24H19F2N3O.C11H11BrN2.C9H9BrO/c1-14-6-7-17(22-12-15(2)28-29-22)13-19(14)16-8-10-18(11-9-16)27-24(30)23-20(25)4-3-5-21(23)26;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11;1-6-3-4-8(7(2)11)5-9(6)10/h3-13H,1-2H3,(H,27,30)(H,28,29);3-6H,1-2H3,(H,13,14);3-5H,1-2H3
InChIKeyUAYFHIMKNXNZGK-UHFFFAOYSA-N
MW867.63 g/mol
LogP12.31
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide

1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide (PubChem CID 161041508) has the molecular formula C44H39Br2F2N5O2 and a molecular weight of 867.63 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide
PubChem CID161041508
Molecular FormulaC44H39Br2F2N5O2
Molecular Weight867.63 g/mol
Exact Mass865.14
IUPAC Name1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1cc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)n[nH]1.Cc1cc(-c2ccc(C)c(Br)c2)n[nH]1
InChIInChI=1S/C24H19F2N3O.C11H11BrN2.C9H9BrO/c1-14-6-7-17(22-12-15(2)28-29-22)13-19(14)16-8-10-18(11-9-16)27-24(30)23-20(25)4-3-5-21(23)26;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11;1-6-3-4-8(7(2)11)5-9(6)10/h3-13H,1-2H3,(H,27,30)(H,28,29);3-6H,1-2H3,(H,13,14);3-5H,1-2H3
InChIKeyUAYFHIMKNXNZGK-UHFFFAOYSA-N
XLogP12.31
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.63
LogP ≤ 512.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]benzamide
CID 110732565
N-(4-bromo-3-methylphenyl)-2,6-difluorobenzamide
CID 2526988
3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 67515366
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
2,6-difluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64794940
[3-[3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazol-5-yl] formate
CID 118473087
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-2,6-difluorobenzamide
CID 69061980
2,6-difluoro-N-[4-(4-propan-2-yl-3-pyridinyl)phenyl]benzamide
CID 59517951
N-[6-(2,5-dimethylphenyl)-3-pyridinyl]-2,6-difluorobenzamide
CID 70311383
methyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775151
2,6-difluoro-N-[6-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-pyridinyl]benzamide
CID 24775811

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide?
The IUPAC name of 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide (CID 161041508) is 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide is CC(=O)c1ccc(C)c(Br)c1.Cc1cc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)n[nH]1.Cc1cc(-c2ccc(C)c(Br)c2)n[nH]1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide?
The InChIKey is UAYFHIMKNXNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O.C11H11BrN2.C9H9BrO/c1-14-6-7-17(22-12-15(2)28-29-22)13-19(14)16-8-10-18(11-9-16)27-24(30)23-20(25)4-3-5-21(23)26;1-7-3-4-9(6-10(7)12)11-5-8(2)13-14-11;1-6-3-4-8(7(2)11)5-9(6)10/h3-13H,1-2H3,(H,27,30)(H,28,29);3-6H,1-2H3,(H,13,14);3-5H,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide?
1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide has a molecular weight of 867.63 g/mol, XLogP of 12.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)ethanone;3-(3-bromo-4-methylphenyl)-5-methyl-1H-pyrazole;2,6-difluoro-N-[4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]phenyl]benzamide is sourced from PubChem (CID 161041508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).