1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H20F3N3O — CID 20895561

IUPAC1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C18H20F3N3O/c1-12-5-7-14(8-6-12)15-4-3-9-23(15)17(25)11-24-13(2)10-16(22-24)18(19,20)21/h5-8,10,15H,3-4,9,11H2,1-2H3
InChIKeySZAZJSIIJAHSIX-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.88
Rot. Bonds3

About 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 20895561) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID20895561
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C18H20F3N3O/c1-12-5-7-14(8-6-12)15-4-3-9-23(15)17(25)11-24-13(2)10-16(22-24)18(19,20)21/h5-8,10,15H,3-4,9,11H2,1-2H3
InChIKeySZAZJSIIJAHSIX-UHFFFAOYSA-N
XLogP3.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 762228
2-(3,5-dimethylpyrazolyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 856236
3-(3,5-Dimethylpyrazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24790949
N-benzyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 653962
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 844032
N-(1-phenylethyl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide
CID 3136370
5-Cyclopropyl-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazole-1-acetamide
CID 843371
3-(3,5-Dimethylpyrazolyl)-1-(4-methylphenyl)azolidine-2,5-dione
CID 2964663
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-methylphenyl)acetamide
CID 4766015
2-[5,5-dimethyl-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-2-yl]-N-methyl-N-phenylacetamide
CID 168269093
N-methyl-2-[4-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-N-phenylacetamide
CID 168276942
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide
CID 168281025

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 20895561) is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1ccc(C2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is SZAZJSIIJAHSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12-5-7-14(8-6-12)15-4-3-9-23(15)17(25)11-24-13(2)10-16(22-24)18(19,20)21/h5-8,10,15H,3-4,9,11H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 351.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 20895561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).