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

C13H6F9N3O2 — CID 137332282

IUPAC4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=Nc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H6F9N3O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-7(24-27)9(26)25(23-8)6-4-2-1-3-5-6/h1-5,23H
InChIKeyOKFXOSCOETWTGO-UHFFFAOYSA-N
MW407.19 g/mol
LogP4.49
Rot. Bonds5

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

4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 137332282) has the molecular formula C13H6F9N3O2 and a molecular weight of 407.19 g/mol. Its IUPAC name is 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
PubChem CID137332282
Molecular FormulaC13H6F9N3O2
Molecular Weight407.19 g/mol
Exact Mass407.03
IUPAC Name4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
SMILESO=Nc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H6F9N3O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-7(24-27)9(26)25(23-8)6-4-2-1-3-5-6/h1-5,23H
InChIKeyOKFXOSCOETWTGO-UHFFFAOYSA-N
XLogP4.49
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one (CID 137332282) is 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one is O=Nc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is OKFXOSCOETWTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F9N3O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-7(24-27)9(26)25(23-8)6-4-2-1-3-5-6/h1-5,23H.
What are the key properties of 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one?
4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 407.19 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 137332282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).