1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C11H15F3N2O — CID 55242142

IUPAC1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-6(2)5-16-8(4)9(7(3)15-16)10(17)11(12,13)14/h6H,5H2,1-4H3
InChIKeyLIIZYLWEIFMHAO-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.90
Rot. Bonds3

About 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55242142) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55242142
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O/c1-6(2)5-16-8(4)9(7(3)15-16)10(17)11(12,13)14/h6H,5H2,1-4H3
InChIKeyLIIZYLWEIFMHAO-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 736515
CID 736515
CID 653648
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CID 3157461
CID 3157461
CID 136903
CID 136903
CID 7019427
CID 7019427
CID 2984081
CID 2984081
CID 58526622
CID 58526622
CID 6486756
CID 6486756
CID 24693890
CID 24693890
CID 30491482
CID 30491482
CID 54593716
CID 54593716
CID 5230052
CID 5230052

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 55242142) is 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CC(C)C)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is LIIZYLWEIFMHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-6(2)5-16-8(4)9(7(3)15-16)10(17)11(12,13)14/h6H,5H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 248.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55242142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).