1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone

C6H7F3N2O — CID 99990046

IUPAC1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)C1=NN[C@@H](C(F)(F)F)C1
InChIInChI=1S/C6H7F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h5,11H,2H2,1H3/t5-/m1/s1
InChIKeyYACYDVAANKCTNE-RXMQYKEDSA-N
MW180.13 g/mol
LogP0.86
Rot. Bonds1

About 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone

1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone (PubChem CID 99990046) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
PubChem CID99990046
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)C1=NN[C@@H](C(F)(F)F)C1
InChIInChI=1S/C6H7F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h5,11H,2H2,1H3/t5-/m1/s1
InChIKeyYACYDVAANKCTNE-RXMQYKEDSA-N
XLogP0.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone (CID 99990046) is 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone is CC(=O)C1=NN[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The InChIKey is YACYDVAANKCTNE-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h5,11H,2H2,1H3/t5-/m1/s1.
What are the key properties of 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone has a molecular weight of 180.13 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 99990046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).