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

C14H11F13N4O — CID 3248901

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCn1ncc(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/C14H11F13N4O/c1-3-31-6(2)7(5-29-31)4-28-30-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-5H,3H2,1-2H3,(H,30,32)
InChIKeyVHWHQJNQCWQELQ-UHFFFAOYSA-N
MW498.24 g/mol
LogP4.40
Rot. Bonds8

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

N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 3248901) has the molecular formula C14H11F13N4O and a molecular weight of 498.24 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID3248901
Molecular FormulaC14H11F13N4O
Molecular Weight498.24 g/mol
Exact Mass498.07
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCn1ncc(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/C14H11F13N4O/c1-3-31-6(2)7(5-29-31)4-28-30-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-5H,3H2,1-2H3,(H,30,32)
InChIKeyVHWHQJNQCWQELQ-UHFFFAOYSA-N
XLogP4.40
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 54.40
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-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 3248901) is N-[(1-ethyl-5-methylpyrazol-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-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is CCn1ncc(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-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is VHWHQJNQCWQELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F13N4O/c1-3-31-6(2)7(5-29-31)4-28-30-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-5H,3H2,1-2H3,(H,30,32).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 498.24 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 3248901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).