1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C12H17F3N2O2 — CID 103214152

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-3-9(2)17-5-4-10(16-17)6-11(18)7-19-8-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyAFIABMFHBDCFEA-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.54
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214152) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214152
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCC(C)n1ccc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-3-9(2)17-5-4-10(16-17)6-11(18)7-19-8-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyAFIABMFHBDCFEA-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
ethyl 2,2-difluoro-2-(1-methyl-1H-pyrazol-5-yl)acetate
CID 63963308
5-Ethoxy-3-(2-hexa-2,4-dien-2-ylpyrazol-3-yl)-1-[5-pyrazol-1-yl-3-(2,2,2-trifluoroethoxy)hexa-2,4-dien-2-yl]pyridazin-4-one
CID 123851696
(1Z)-1-[[2-fluoro-4-(1,4-oxazocan-4-yl)cyclohepta-1,3,6-trien-1-yl]-methylhydrazinylidene]-3-methoxy-1-[2-[(3E,5Z)-octa-3,5-dien-4-yl]pyrazol-3-yl]but-3-en-2-one
CID 134187195
Ethyl 2-[1-(2,2-difluoroethyl)pyrazol-3-yl]butanoate
CID 176656788
Ethyl 2,2-difluoro-2-(2-propylpyrazol-3-yl)acetate
CID 63974853
Ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate
CID 63976759
4,4,4-Trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 64771355
1,1,1-Trifluoro-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773512
3-(1-Cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
CID 64783176
1,1,1-Trifluoro-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783177
3-(1-Butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
CID 64783178

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214152) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is CCC(C)n1ccc(CC(=O)COCC(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is AFIABMFHBDCFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-9(2)17-5-4-10(16-17)6-11(18)7-19-8-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 278.27 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).