2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C27H24F3N7O — CID 58367076

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H24F3N7O/c1-16-5-6-19(7-25(16)37-14-24(33-34-37)23-12-32-35(4)18(23)3)8-26(38)20-9-21(27(28,29)30)11-22(10-20)36-13-17(2)31-15-36/h5-7,9-15H,8H2,1-4H3
InChIKeyDZMUXFRKZORJDG-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.22
Rot. Bonds6

About 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58367076) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58367076
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H24F3N7O/c1-16-5-6-19(7-25(16)37-14-24(33-34-37)23-12-32-35(4)18(23)3)8-26(38)20-9-21(27(28,29)30)11-22(10-20)36-13-17(2)31-15-36/h5-7,9-15H,8H2,1-4H3
InChIKeyDZMUXFRKZORJDG-UHFFFAOYSA-N
XLogP5.22
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568
N-(3-(2-(1-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883539
N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 155060221
3-(2-Methyl-1H-imidazol-1-yl)-N-{4-methyl-3-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]-phenyl}-5-(trifluoromethyl)benzamide
CID 89699711
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxopyrrolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393704
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58367076) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DZMUXFRKZORJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-16-5-6-19(7-25(16)37-14-24(33-34-37)23-12-32-35(4)18(23)3)8-26(38)20-9-21(27(28,29)30)11-22(10-20)36-13-17(2)31-15-36/h5-7,9-15H,8H2,1-4H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 519.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58367076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).