2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one

C12H13F3N2O2 — CID 11818166

IUPAC2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one
SMILESCc1nn(C)cc1C(=O)CC1(C(F)(F)F)CCC1=O
InChIInChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)4-3-10(11)19/h6H,3-5H2,1-2H3
InChIKeySZCJIQVKJNIYOJ-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.21
Rot. Bonds3

About 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one

2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one (PubChem CID 11818166) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one.

Molecular Properties

Compound Name2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one
PubChem CID11818166
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one
SMILESCc1nn(C)cc1C(=O)CC1(C(F)(F)F)CCC1=O
InChIInChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)4-3-10(11)19/h6H,3-5H2,1-2H3
InChIKeySZCJIQVKJNIYOJ-UHFFFAOYSA-N
XLogP2.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-1,3-butanedione
CID 11345326
1,3-bis(1,3-dimethyl-1H-pyrazol-4-yl)propane-1,3-dione
CID 19588111
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-3-yl)ethanone
CID 14435009
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4-difluorobutane-1,3-dione
CID 17024805
1-methyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-4-one
CID 20146596
2-Methyl-2,5,6,7-tetrahydro-4H-indazol-4-one
CID 24853638
1-(3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 59942311
1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
CID 45600688
1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2,2-difluoroethanone
CID 45600689
3-cyclobutyl-1-methyl-1H-pyrazole-4-carbaldehyde
CID 129415966
3-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
CID 3821372

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one?
The IUPAC name of 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one (CID 11818166) is 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one.
What is the SMILES notation for 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one?
The canonical SMILES for 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one is Cc1nn(C)cc1C(=O)CC1(C(F)(F)F)CCC1=O.
What is the InChIKey of 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one?
The InChIKey is SZCJIQVKJNIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)4-3-10(11)19/h6H,3-5H2,1-2H3.
What are the key properties of 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one?
2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one has a molecular weight of 274.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one is sourced from PubChem (CID 11818166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).