N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide

C13H13F3N4O2 — CID 149151679

IUPACN'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide
SMILESCn1ncc(C(N)=NO)c1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2/c1-20-11(10(6-18-20)12(17)19-21)7-22-9-4-2-8(3-5-9)13(14,15)16/h2-6,21H,7H2,1H3,(H2,17,19)
InChIKeyPWSRNNXTMUGMOQ-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.11
Rot. Bonds4

About N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide

N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide (PubChem CID 149151679) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide
PubChem CID149151679
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC NameN'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide
SMILESCn1ncc(C(N)=NO)c1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2/c1-20-11(10(6-18-20)12(17)19-21)7-22-9-4-2-8(3-5-9)13(14,15)16/h2-6,21H,7H2,1H3,(H2,17,19)
InChIKeyPWSRNNXTMUGMOQ-UHFFFAOYSA-N
XLogP2.11
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide (CID 149151679) is N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide is Cn1ncc(C(N)=NO)c1COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide?
The InChIKey is PWSRNNXTMUGMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-20-11(10(6-18-20)12(17)19-21)7-22-9-4-2-8(3-5-9)13(14,15)16/h2-6,21H,7H2,1H3,(H2,17,19).
What are the key properties of N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide?
N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide has a molecular weight of 314.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboximidamide is sourced from PubChem (CID 149151679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).