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

C13H9F13N4O — CID 3479566

IUPACN-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCc1nn(C)cc1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13N4O/c1-5-6(4-30(2)29-5)3-27-28-7(31)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-4H,1-2H3,(H,28,31)
InChIKeyLXNDODURWDYXQU-UHFFFAOYSA-N
MW484.22 g/mol
LogP3.92
Rot. Bonds7

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

N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 3479566) has the molecular formula C13H9F13N4O and a molecular weight of 484.22 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID3479566
Molecular FormulaC13H9F13N4O
Molecular Weight484.22 g/mol
Exact Mass484.06
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCc1nn(C)cc1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13N4O/c1-5-6(4-30(2)29-5)3-27-28-7(31)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-4H,1-2H3,(H,28,31)
InChIKeyLXNDODURWDYXQU-UHFFFAOYSA-N
XLogP3.92
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.22
LogP ≤ 53.92
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-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 3479566) is N-[(1,3-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-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is Cc1nn(C)cc1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is LXNDODURWDYXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13N4O/c1-5-6(4-30(2)29-5)3-27-28-7(31)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-4H,1-2H3,(H,28,31).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 484.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 3479566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).