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

C30H34F3N7O — CID 58366472

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C30H34F3N7O/c1-20-7-8-22(13-28(20)40-19-27(35-36-40)26-18-34-38(4)21(26)2)14-29(41)23-15-24(30(31,32)33)17-25(16-23)37(3)11-12-39-9-5-6-10-39/h7-8,13,15-19H,5-6,9-12,14H2,1-4H3
InChIKeyFKJAXWORTFOTMP-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.26
Rot. Bonds9

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

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366472) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366472
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(N(C)CCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C30H34F3N7O/c1-20-7-8-22(13-28(20)40-19-27(35-36-40)26-18-34-38(4)21(26)2)14-29(41)23-15-24(30(31,32)33)17-25(16-23)37(3)11-12-39-9-5-6-10-39/h7-8,13,15-19H,5-6,9-12,14H2,1-4H3
InChIKeyFKJAXWORTFOTMP-UHFFFAOYSA-N
XLogP5.26
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone with MolForge

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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-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
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
US11891387, Example 50
CID 166034965
US11891387, Example 53
CID 166035009
6,6-Dimethyl-7-(4-pentyl-1h-1,2,3-triazol-1-yl)-1-phenyl-3-trifluoromethyl-6,7-dihydro-1h-indazol-4(5h)-one
CID 129744261
7-(4-Butyl-1h-1,2,3-triazol-1-yl)-6,6-dimethyl-1-phenyl-3-trifluoromethyl-6,7-dihydro-1h-indazol-4(5h)-one
CID 129744354
1-[4-(5-Methyl-1-phenyltriazole-4-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 139231540
[1-(2,4-Dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3427990

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone (CID 58366472) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-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-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N(C)CCN3CCCC3)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-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FKJAXWORTFOTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-20-7-8-22(13-28(20)40-19-27(35-36-40)26-18-34-38(4)21(26)2)14-29(41)23-15-24(30(31,32)33)17-25(16-23)37(3)11-12-39-9-5-6-10-39/h7-8,13,15-19H,5-6,9-12,14H2,1-4H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 565.64 g/mol, XLogP of 5.26, 9 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-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).