2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

C13H13F3N4O — CID 65340286

IUPAC2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cn2cc(C(F)(F)F)cn2)ccc1OC
InChIInChI=1S/C13H13F3N4O/c1-21-11-3-2-8(4-10(11)12(17)18)6-20-7-9(5-19-20)13(14,15)16/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyCCFKNMXKUFCJPE-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.24
Rot. Bonds4

About 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 65340286) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID65340286
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cn2cc(C(F)(F)F)cn2)ccc1OC
InChIInChI=1S/C13H13F3N4O/c1-21-11-3-2-8(4-10(11)12(17)18)6-20-7-9(5-19-20)13(14,15)16/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyCCFKNMXKUFCJPE-UHFFFAOYSA-N
XLogP2.24
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.24
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 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (CID 65340286) is 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Cn2cc(C(F)(F)F)cn2)ccc1OC.
What is the InChIKey of 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is CCFKNMXKUFCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-21-11-3-2-8(4-10(11)12(17)18)6-20-7-9(5-19-20)13(14,15)16/h2-5,7H,6H2,1H3,(H3,17,18).
What are the key properties of 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 298.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 65340286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).