(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide

C9H7F6N5 — CID 155260287

IUPAC(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N=C\C=C(/N)C(F)(F)F)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H7F6N5/c10-8(11,12)5(16)1-3-18-7(17)20-4-2-6(19-20)9(13,14)15/h1-4,17H,16H2/b5-1-,17-7+,18-3+
InChIKeyFGTZXYUNAVQNJL-KKZPRQGPSA-N
MW299.18 g/mol
LogP2.16
Rot. Bonds1

About (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide

(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide (PubChem CID 155260287) has the molecular formula C9H7F6N5 and a molecular weight of 299.18 g/mol. Its IUPAC name is (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide.

Molecular Properties

Compound Name(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide
PubChem CID155260287
Molecular FormulaC9H7F6N5
Molecular Weight299.18 g/mol
Exact Mass299.06
IUPAC Name(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N=C\C=C(/N)C(F)(F)F)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H7F6N5/c10-8(11,12)5(16)1-3-18-7(17)20-4-2-6(19-20)9(13,14)15/h1-4,17H,16H2/b5-1-,17-7+,18-3+
InChIKeyFGTZXYUNAVQNJL-KKZPRQGPSA-N
XLogP2.16
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide?
The IUPAC name of (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide (CID 155260287) is (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide.
What is the SMILES notation for (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide?
The canonical SMILES for (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide is [H]/N=C(\N=C\C=C(/N)C(F)(F)F)n1ccc(C(F)(F)F)n1.
What is the InChIKey of (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide?
The InChIKey is FGTZXYUNAVQNJL-KKZPRQGPSA-N. The full InChI is InChI=1S/C9H7F6N5/c10-8(11,12)5(16)1-3-18-7(17)20-4-2-6(19-20)9(13,14)15/h1-4,17H,16H2/b5-1-,17-7+,18-3+.
What are the key properties of (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide?
(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide has a molecular weight of 299.18 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide is sourced from PubChem (CID 155260287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).