1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

C7H7F3N2O — CID 684132

IUPAC1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C7H7F3N2O/c1-3-5(4(2)13)6(12-11-3)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyZIEZFONSWLOQBN-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.94
Rot. Bonds1

About 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 684132) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID684132
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C7H7F3N2O/c1-3-5(4(2)13)6(12-11-3)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyZIEZFONSWLOQBN-UHFFFAOYSA-N
XLogP1.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (CID 684132) is 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is ZIEZFONSWLOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-3-5(4(2)13)6(12-11-3)7(8,9)10/h1-2H3,(H,11,12).
What are the key properties of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 192.14 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 684132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).