N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

C23H16BrF3N4O — CID 4985286

IUPACN-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccccc1Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16BrF3N4O/c24-16-12-10-15(11-13-16)20-14-21(31(30-20)17-6-2-1-3-7-17)28-18-8-4-5-9-19(18)29-22(32)23(25,26)27/h1-14,28H,(H,29,32)
InChIKeyUUBBHWYVJJSTFV-UHFFFAOYSA-N
MW501.31 g/mol
LogP6.55
Rot. Bonds5

About N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 4985286) has the molecular formula C23H16BrF3N4O and a molecular weight of 501.31 g/mol. Its IUPAC name is N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID4985286
Molecular FormulaC23H16BrF3N4O
Molecular Weight501.31 g/mol
Exact Mass500.05
IUPAC NameN-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccccc1Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16BrF3N4O/c24-16-12-10-15(11-13-16)20-14-21(31(30-20)17-6-2-1-3-7-17)28-18-8-4-5-9-19(18)29-22(32)23(25,26)27/h1-14,28H,(H,29,32)
InChIKeyUUBBHWYVJJSTFV-UHFFFAOYSA-N
XLogP6.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.31
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-benzoyl-3-(4-methylphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
CID 2366776
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]phenyl]-4-[hydroxy(oxido)amino]benzamide
CID 140627907
2,2,2-trifluoro-N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)acetamide
CID 86291550
(2R)-N-[1-(4-bromophenyl)-3-phenylpyrazol-5-yl]-2-phenylbutanamide
CID 92773520
N-[3-(4-chlorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 17038226
N-[2-[(1-benzoyl-4-phenylimidazol-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide
CID 35138236
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
2-(dimethylamino)-N-(1,3-diphenylpyrazol-5-yl)propanamide;hydron;chloride
CID 67108596
1-(3,4-difluorophenyl)-3-(1,3-diphenylpyrazol-5-yl)urea
CID 71812409
N-(1,3-diphenylpyrazol-5-yl)-2,5-difluorobenzamide
CID 11383259
2-fluoro-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
CID 134796816
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (CID 4985286) is N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccccc1Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is UUBBHWYVJJSTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O/c24-16-12-10-15(11-13-16)20-14-21(31(30-20)17-6-2-1-3-7-17)28-18-8-4-5-9-19(18)29-22(32)23(25,26)27/h1-14,28H,(H,29,32).
What are the key properties of N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 501.31 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-bromophenyl)-1-phenylpyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 4985286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).