N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

C12H11F3N4O — CID 76913324

IUPACN'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)10-5-6-19(17-10)7-8-1-3-9(4-2-8)11(16)18-20/h1-6,20H,7H2,(H2,16,18)
InChIKeyCTYHLAYHIFWLGH-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.04
Rot. Bonds3

About N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 76913324) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID76913324
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC NameN'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)10-5-6-19(17-10)7-8-1-3-9(4-2-8)11(16)18-20/h1-6,20H,7H2,(H2,16,18)
InChIKeyCTYHLAYHIFWLGH-UHFFFAOYSA-N
XLogP2.04
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.04
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (CID 76913324) is N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is NC(=NO)c1ccc(Cn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is CTYHLAYHIFWLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c13-12(14,15)10-5-6-19(17-10)7-8-1-3-9(4-2-8)11(16)18-20/h1-6,20H,7H2,(H2,16,18).
What are the key properties of N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 284.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 76913324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).