methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate

C8H10F3N3O — CID 121213234

IUPACmethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
SMILES[H]/N=C(/CCc1cn[nH]c1C(F)(F)F)OC
InChIInChI=1S/C8H10F3N3O/c1-15-6(12)3-2-5-4-13-14-7(5)8(9,10)11/h4,12H,2-3H2,1H3,(H,13,14)/b12-6-
InChIKeyYKILUWAKULXUII-SDQBBNPISA-N
MW221.18 g/mol
LogP1.98
Rot. Bonds3

About methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate

methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate (PubChem CID 121213234) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
PubChem CID121213234
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Namemethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
SMILES[H]/N=C(/CCc1cn[nH]c1C(F)(F)F)OC
InChIInChI=1S/C8H10F3N3O/c1-15-6(12)3-2-5-4-13-14-7(5)8(9,10)11/h4,12H,2-3H2,1H3,(H,13,14)/b12-6-
InChIKeyYKILUWAKULXUII-SDQBBNPISA-N
XLogP1.98
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The IUPAC name of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate (CID 121213234) is methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate.
What is the SMILES notation for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The canonical SMILES for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate is [H]/N=C(/CCc1cn[nH]c1C(F)(F)F)OC.
What is the InChIKey of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The InChIKey is YKILUWAKULXUII-SDQBBNPISA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-15-6(12)3-2-5-4-13-14-7(5)8(9,10)11/h4,12H,2-3H2,1H3,(H,13,14)/b12-6-.
What are the key properties of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate has a molecular weight of 221.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate is sourced from PubChem (CID 121213234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).