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

C28H29F3N6O — CID 58366470

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H29F3N6O/c1-18-6-7-20(12-26(18)37-17-25(33-34-37)24-15-32-35(3)19(24)2)13-27(38)22-10-21(16-36-8-4-5-9-36)11-23(14-22)28(29,30)31/h6-7,10-12,14-15,17H,4-5,8-9,13,16H2,1-3H3
InChIKeyZJUWSRUWFUVCLT-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.32
Rot. Bonds7

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

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366470) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366470
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H29F3N6O/c1-18-6-7-20(12-26(18)37-17-25(33-34-37)24-15-32-35(3)19(24)2)13-27(38)22-10-21(16-36-8-4-5-9-36)11-23(14-22)28(29,30)31/h6-7,10-12,14-15,17H,4-5,8-9,13,16H2,1-3H3
InChIKeyZJUWSRUWFUVCLT-UHFFFAOYSA-N
XLogP5.32
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389401
[(2R)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151352364
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151352365
N-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
N-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
2-fluoro-N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392870
N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392877
[5-Methyl-2-(triazol-2-yl)phenyl]-[2-[(1-phenylpyrazol-3-yl)methyl]pyrazolidin-1-yl]methanone
CID 177655628

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366470) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZJUWSRUWFUVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-18-6-7-20(12-26(18)37-17-25(33-34-37)24-15-32-35(3)19(24)2)13-27(38)22-10-21(16-36-8-4-5-9-36)11-23(14-22)28(29,30)31/h6-7,10-12,14-15,17H,4-5,8-9,13,16H2,1-3H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 522.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).