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

C6H5F5N2O — CID 10375997

IUPAC2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N2O/c1-13-3(2-4(14)12-13)5(7,8)6(9,10)11/h2H,1H3,(H,12,14)
InChIKeyMRWAMNHMISDRLK-UHFFFAOYSA-N
MW216.11 g/mol
LogP1.37
Rot. Bonds1

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

2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one (PubChem CID 10375997) has the molecular formula C6H5F5N2O and a molecular weight of 216.11 g/mol. Its IUPAC name is 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
PubChem CID10375997
Molecular FormulaC6H5F5N2O
Molecular Weight216.11 g/mol
Exact Mass216.03
IUPAC Name2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N2O/c1-13-3(2-4(14)12-13)5(7,8)6(9,10)11/h2H,1H3,(H,12,14)
InChIKeyMRWAMNHMISDRLK-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-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one (CID 10375997) is 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
The InChIKey is MRWAMNHMISDRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N2O/c1-13-3(2-4(14)12-13)5(7,8)6(9,10)11/h2H,1H3,(H,12,14).
What are the key properties of 2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one?
2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-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-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 10375997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).