1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one

C11H11F7N2O — CID 139193105

IUPAC1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)[nH]n1
InChIInChI=1S/C11H11F7N2O/c1-8(2,3)7(21)5-4-6(20-19-5)9(12,10(13,14)15)11(16,17)18/h4H,1-3H3,(H,19,20)
InChIKeyOEGIEAPLYIYRCQ-UHFFFAOYSA-N
MW320.21 g/mol
LogP3.93
Rot. Bonds2

About 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one

1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 139193105) has the molecular formula C11H11F7N2O and a molecular weight of 320.21 g/mol. Its IUPAC name is 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID139193105
Molecular FormulaC11H11F7N2O
Molecular Weight320.21 g/mol
Exact Mass320.08
IUPAC Name1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)[nH]n1
InChIInChI=1S/C11H11F7N2O/c1-8(2,3)7(21)5-4-6(20-19-5)9(12,10(13,14)15)11(16,17)18/h4H,1-3H3,(H,19,20)
InChIKeyOEGIEAPLYIYRCQ-UHFFFAOYSA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-1H-pyrazol-5-yl)ethan-1-one
CID 12218384
3-tert-butyl-1H-pyrazole-5-carbohydrazide
CID 718956
5-Acetyl-3-(difluoromethyl)-1H-pyrazole
CID 122365868
5-tert-Butyl-1H-pyrazole-3-carbaldehyde
CID 23157265
1-[5-(Trifluoromethyl)-1H-pyrazole-3-yl]ethanone
CID 59688318
1-[3-(1,1,2,2,2-Pentafluoroethyl)-1h-pyrazol-5-yl]-ethanone
CID 138756885
1H-Pyrazole, 3,5-diacetyl-
CID 11446444
cyclobutyl-[5-(difluoromethyl)-1H-pyrazol-3-yl]methanone
CID 176437668
Neopentylcarbonylpyrazol
CID 129760491
5-(1,1-difluoroethyl)-1H-pyrazole-3-carbaldehyde
CID 126744522
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one
CID 139975646
1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone
CID 155280850

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one (CID 139193105) is 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)[nH]n1.
What is the InChIKey of 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OEGIEAPLYIYRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7N2O/c1-8(2,3)7(21)5-4-6(20-19-5)9(12,10(13,14)15)11(16,17)18/h4H,1-3H3,(H,19,20).
What are the key properties of 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one?
1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 320.21 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-pyrazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 139193105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).