2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide

C14H11F13N4O — CID 4607499

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide
SMILESCc1nn(C)c(C)c1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F13N4O/c1-5-7(6(2)31(3)30-5)4-28-29-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,1-3H3,(H,29,32)
InChIKeyXXVQQNOXIJIQAP-UHFFFAOYSA-N
MW498.24 g/mol
LogP4.23
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide (PubChem CID 4607499) has the molecular formula C14H11F13N4O and a molecular weight of 498.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide
PubChem CID4607499
Molecular FormulaC14H11F13N4O
Molecular Weight498.24 g/mol
Exact Mass498.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide
SMILESCc1nn(C)c(C)c1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F13N4O/c1-5-7(6(2)31(3)30-5)4-28-29-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,1-3H3,(H,29,32)
InChIKeyXXVQQNOXIJIQAP-UHFFFAOYSA-N
XLogP4.23
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 54.23
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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Related Compounds

N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9661298
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]heptanohydrazide
CID 9678936
N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9658709
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9661485
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9622524
N'-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methylene]perfluoroheptanohydrazide
CID 3248901
N'-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]perfluoroheptanohydrazide
CID 3253295
N'-[(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]perfluoroheptanohydrazide
CID 3479566
N'-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-perfluoroheptanohydrazide
CID 4348710
N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
CID 91785657
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9651680
2-[2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 153322991

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide (CID 4607499) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide is Cc1nn(C)c(C)c1C=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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide?
The InChIKey is XXVQQNOXIJIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F13N4O/c1-5-7(6(2)31(3)30-5)4-28-29-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,1-3H3,(H,29,32).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide has a molecular weight of 498.24 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methylideneamino]heptanamide is sourced from PubChem (CID 4607499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).