N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C11H12F7N3O — CID 19290451

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1ncc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C11H12F7N3O/c1-3-21-6(2)7(5-20-21)4-19-8(22)9(12,13)10(14,15)11(16,17)18/h5H,3-4H2,1-2H3,(H,19,22)
InChIKeyFEYVOIHXDCFNMH-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.66
Rot. Bonds5

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19290451) has the molecular formula C11H12F7N3O and a molecular weight of 335.22 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19290451
Molecular FormulaC11H12F7N3O
Molecular Weight335.22 g/mol
Exact Mass335.09
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1ncc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C11H12F7N3O/c1-3-21-6(2)7(5-20-21)4-19-8(22)9(12,13)10(14,15)11(16,17)18/h5H,3-4H2,1-2H3,(H,19,22)
InChIKeyFEYVOIHXDCFNMH-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19290451) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is CCn1ncc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is FEYVOIHXDCFNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7N3O/c1-3-21-6(2)7(5-20-21)4-19-8(22)9(12,13)10(14,15)11(16,17)18/h5H,3-4H2,1-2H3,(H,19,22).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 335.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19290451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).