5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one

C13H7F9N2O — CID 2272701

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-6-9(25)24(23-8)7-4-2-1-3-5-7/h1-6,23H
InChIKeyJXLHQLSGGWJTPW-UHFFFAOYSA-N
MW378.19 g/mol
LogP4.09
Rot. Bonds4

About 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one

5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 2272701) has the molecular formula C13H7F9N2O and a molecular weight of 378.19 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID2272701
Molecular FormulaC13H7F9N2O
Molecular Weight378.19 g/mol
Exact Mass378.04
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-6-9(25)24(23-8)7-4-2-1-3-5-7/h1-6,23H
InChIKeyJXLHQLSGGWJTPW-UHFFFAOYSA-N
XLogP4.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 54.09
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 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one (CID 2272701) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JXLHQLSGGWJTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-6-9(25)24(23-8)7-4-2-1-3-5-7/h1-6,23H.
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 378.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2272701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).