2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one

C6H5F5N2O — CID 10330907

IUPAC2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C6H5F5N2O/c1-13-4(14)2-3(12-13)5(7,8)6(9,10)11/h2,12H,1H3
InChIKeyQDJQJSBSWHYGQR-UHFFFAOYSA-N
MW216.11 g/mol
LogP1.37
Rot. Bonds1

About 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one

2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one (PubChem CID 10330907) has the molecular formula C6H5F5N2O and a molecular weight of 216.11 g/mol. Its IUPAC name is 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one
PubChem CID10330907
Molecular FormulaC6H5F5N2O
Molecular Weight216.11 g/mol
Exact Mass216.03
IUPAC Name2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C6H5F5N2O/c1-13-4(14)2-3(12-13)5(7,8)6(9,10)11/h2,12H,1H3
InChIKeyQDJQJSBSWHYGQR-UHFFFAOYSA-N
XLogP1.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one (CID 10330907) is 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)C(F)(F)F)cc1=O.
What is the InChIKey of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one?
The InChIKey is QDJQJSBSWHYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N2O/c1-13-4(14)2-3(12-13)5(7,8)6(9,10)11/h2,12H,1H3.
What are the key properties of 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one?
2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one has a molecular weight of 216.11 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10330907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).