4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

C10H13F3N2O — CID 64771355

IUPAC4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-7(2)15-4-3-8(14-15)5-9(16)6-10(11,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyDNYSULCKVODZCA-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.53
Rot. Bonds4

About 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one

4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (PubChem CID 64771355) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
PubChem CID64771355
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-7(2)15-4-3-8(14-15)5-9(16)6-10(11,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyDNYSULCKVODZCA-UHFFFAOYSA-N
XLogP2.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.53
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-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 59556136
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-one
CID 66467690
3-(1-Fluorobutyl)-1-methylpyrazole
CID 67513896
1-[2-(2,2-Difluoroethyl)pyrazol-3-yl]ethanone
CID 84654841
(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one
CID 87670755
5-Propyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 88974496
4,4,4-Trifluoro-2-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one
CID 89674853
4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohex-2-en-1-one
CID 89962940

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one (CID 64771355) is 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is CC(C)n1ccc(CC(=O)CC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
The InChIKey is DNYSULCKVODZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-7(2)15-4-3-8(14-15)5-9(16)6-10(11,12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one?
4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one has a molecular weight of 234.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 64771355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).