(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate

C12H10F3N3O — CID 166006289

IUPAC(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate
SMILESC[n+]1cccn1/N=C(\[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O/c1-17-7-2-8-18(17)16-11(19)9-3-5-10(6-4-9)12(13,14)15/h2-8H,1H3
InChIKeyFNDXRLLHMLHJHV-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.90
Rot. Bonds2

About (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate

(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate (PubChem CID 166006289) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate
PubChem CID166006289
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate
SMILESC[n+]1cccn1/N=C(\[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O/c1-17-7-2-8-18(17)16-11(19)9-3-5-10(6-4-9)12(13,14)15/h2-8H,1H3
InChIKeyFNDXRLLHMLHJHV-UHFFFAOYSA-N
XLogP0.90
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate (CID 166006289) is (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate is C[n+]1cccn1/N=C(\[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate?
The InChIKey is FNDXRLLHMLHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-17-7-2-8-18(17)16-11(19)9-3-5-10(6-4-9)12(13,14)15/h2-8H,1H3.
What are the key properties of (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate has a molecular weight of 269.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(2-methylpyrazol-2-ium-1-yl)-4-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 166006289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).