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

C11H12F7N3O — CID 4771845

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(C)cc1C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7N3O/c1-5(7-4-21(3)20-6(7)2)19-8(22)9(12,13)10(14,15)11(16,17)18/h4-5H,1-3H3,(H,19,22)
InChIKeyPLMHNBMAVHENGU-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.74
Rot. Bonds4

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 4771845) has the molecular formula C11H12F7N3O and a molecular weight of 335.22 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID4771845
Molecular FormulaC11H12F7N3O
Molecular Weight335.22 g/mol
Exact Mass335.09
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(C)cc1C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7N3O/c1-5(7-4-21(3)20-6(7)2)19-8(22)9(12,13)10(14,15)11(16,17)18/h4-5H,1-3H3,(H,19,22)
InChIKeyPLMHNBMAVHENGU-UHFFFAOYSA-N
XLogP2.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.74
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-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 4771845) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nn(C)cc1C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is PLMHNBMAVHENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7N3O/c1-5(7-4-21(3)20-6(7)2)19-8(22)9(12,13)10(14,15)11(16,17)18/h4-5H,1-3H3,(H,19,22).
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 335.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 4771845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).