1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone

C8H7F5N2O — CID 919069

IUPAC1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C8H7F5N2O/c1-3-5(4(2)16)6(15-14-3)7(9,10)8(11,12)13/h1-2H3,(H,14,15)
InChIKeyJPSLTTUBSIQNSA-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.57
Rot. Bonds2

About 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone

1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 919069) has the molecular formula C8H7F5N2O and a molecular weight of 242.15 g/mol. Its IUPAC name is 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID919069
Molecular FormulaC8H7F5N2O
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C8H7F5N2O/c1-3-5(4(2)16)6(15-14-3)7(9,10)8(11,12)13/h1-2H3,(H,14,15)
InChIKeyJPSLTTUBSIQNSA-UHFFFAOYSA-N
XLogP2.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone (CID 919069) is 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)C(F)(F)F)n[nH]c1C.
What is the InChIKey of 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is JPSLTTUBSIQNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O/c1-3-5(4(2)16)6(15-14-3)7(9,10)8(11,12)13/h1-2H3,(H,14,15).
What are the key properties of 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone?
1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 242.15 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 919069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).