1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one

C12H17F3N2O — CID 79953419

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-3-9(2)17-7-5-10(16-17)8-11(18)4-6-12(13,14)15/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyNKRCPJLPCAQCMO-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.31
Rot. Bonds6

About 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one (PubChem CID 79953419) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
PubChem CID79953419
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
SMILESCCC(C)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O/c1-3-9(2)17-7-5-10(16-17)8-11(18)4-6-12(13,14)15/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyNKRCPJLPCAQCMO-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
2-(1-Propan-2-ylpyrazol-3-yl)-1-pyrrolidin-1-ylethanone
CID 84584489
N-ethyl-N-(2-ethylbutyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetamide
CID 132389775
1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-one
CID 57742251
4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohex-2-en-1-one
CID 89962940
1-[3-(Fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
CID 118444806
1-[1-(3,3,3-Trifluoropropyl)pyrazol-3-yl]ethanone
CID 118674851
1-[1-(2,2,2-Trifluoroethyl)-1H-pyrazol-3-yl]ethanone
CID 118674853
1-[2-(3,3,3-Trifluoropropyl)pyrazol-3-yl]ethanone
CID 118674869
1-(1,5-Dimethylpyrazol-3-yl)-1,1-difluoropropan-2-one
CID 123820843
1-Propan-2-yl-3-(2,2,2-trifluoroethyl)pyrazole
CID 124085035
1-[1-(2,2-Difluoroethyl)-1H-pyrazol-3-yl]ethanone
CID 124252065

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one (CID 79953419) is 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one is CCC(C)n1ccc(CC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one?
The InChIKey is NKRCPJLPCAQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-3-9(2)17-7-5-10(16-17)8-11(18)4-6-12(13,14)15/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one has a molecular weight of 262.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 79953419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).