N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C15H13F13N4O — CID 3253295

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCn1nc(C)c(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C15H13F13N4O/c1-4-32-7(3)8(6(2)31-32)5-29-30-9(33)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5H,4H2,1-3H3,(H,30,33)
InChIKeyZRAMXZNINKKYLS-UHFFFAOYSA-N
MW512.27 g/mol
LogP4.71
Rot. Bonds8

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 3253295) has the molecular formula C15H13F13N4O and a molecular weight of 512.27 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID3253295
Molecular FormulaC15H13F13N4O
Molecular Weight512.27 g/mol
Exact Mass512.09
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCn1nc(C)c(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C15H13F13N4O/c1-4-32-7(3)8(6(2)31-32)5-29-30-9(33)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5H,4H2,1-3H3,(H,30,33)
InChIKeyZRAMXZNINKKYLS-UHFFFAOYSA-N
XLogP4.71
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 3253295) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is CCn1nc(C)c(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is ZRAMXZNINKKYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F13N4O/c1-4-32-7(3)8(6(2)31-32)5-29-30-9(33)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5H,4H2,1-3H3,(H,30,33).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 512.27 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 3253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).