2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one

C9H11F3N2O — CID 58961058

IUPAC2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)7(15)5-4-13-14-6(5)9(10,11)12/h4H,1-3H3,(H,13,14)
InChIKeyCNCIEYFHNQESOZ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.66
Rot. Bonds1

About 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one

2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one (PubChem CID 58961058) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
PubChem CID58961058
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)7(15)5-4-13-14-6(5)9(10,11)12/h4H,1-3H3,(H,13,14)
InChIKeyCNCIEYFHNQESOZ-UHFFFAOYSA-N
XLogP2.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 13221039
3-tert-butyl-1H-pyrazole-4-carbaldehyde
CID 3159701
2,2,2-Trifluoro-1-(5-(trifluoromethyl)-1H-pyrazol-4-yl)ethanone
CID 11009809
1-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)ethanone
CID 82653905
6-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4(1H)-one
CID 145864850
1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 179009923
1-(5-acetyl-1H-pyrazol-4-yl)ethanone
CID 57661008
2,2-Dimethyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
CID 59637072
(2Z)-2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one
CID 67364480
2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one
CID 67364485
7-(1,1,1-Trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one
CID 70106438
(2S)-2-amino-2-methyl-3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide;hydrochloride
CID 87710335

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one (CID 58961058) is 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one is CC(C)(C)C(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one?
The InChIKey is CNCIEYFHNQESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-8(2,3)7(15)5-4-13-14-6(5)9(10,11)12/h4H,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one?
2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one has a molecular weight of 220.19 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 58961058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).