2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one

C9H11F3N2O — CID 118673377

IUPAC2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-6(2)8(15)7-3-4-14(13-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyDJQKZGJLABVUPQ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.28
Rot. Bonds3

About 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one

2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one (PubChem CID 118673377) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
PubChem CID118673377
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-6(2)8(15)7-3-4-14(13-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyDJQKZGJLABVUPQ-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one (CID 118673377) is 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one is CC(C)C(=O)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one?
The InChIKey is DJQKZGJLABVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)8(15)7-3-4-14(13-7)5-9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one?
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one has a molecular weight of 220.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 118673377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).