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

C12H14F7N3O — CID 19462908

IUPACN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1cc(C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1
InChIInChI=1S/C12H14F7N3O/c1-4-22-5-8(7(3)21-22)6(2)20-9(23)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3,(H,20,23)
InChIKeyGYEOPXHENOCGIX-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.22
Rot. Bonds5

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

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19462908) has the molecular formula C12H14F7N3O and a molecular weight of 349.25 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19462908
Molecular FormulaC12H14F7N3O
Molecular Weight349.25 g/mol
Exact Mass349.10
IUPAC NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1cc(C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1
InChIInChI=1S/C12H14F7N3O/c1-4-22-5-8(7(3)21-22)6(2)20-9(23)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3,(H,20,23)
InChIKeyGYEOPXHENOCGIX-UHFFFAOYSA-N
XLogP3.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.22
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-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19462908) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is CCn1cc(C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1.
What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is GYEOPXHENOCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F7N3O/c1-4-22-5-8(7(3)21-22)6(2)20-9(23)10(13,14)11(15,16)12(17,18)19/h5-6H,4H2,1-3H3,(H,20,23).
What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 349.25 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19462908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).