ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate

C7H8F3N3O3S — CID 142648189

IUPACethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c1-2-16-4-11-6-5(3-12-13-6)17(14,15)7(8,9)10/h3-4H,2H2,1H3,(H,12,13)
InChIKeyLXEGHJSAPOFHII-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.40
Rot. Bonds4

About ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate

ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate (PubChem CID 142648189) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
PubChem CID142648189
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Nameethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c1-2-16-4-11-6-5(3-12-13-6)17(14,15)7(8,9)10/h3-4H,2H2,1H3,(H,12,13)
InChIKeyLXEGHJSAPOFHII-UHFFFAOYSA-N
XLogP1.40
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The IUPAC name of ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate (CID 142648189) is ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate.
What is the SMILES notation for ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The canonical SMILES for ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate is CCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The InChIKey is LXEGHJSAPOFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c1-2-16-4-11-6-5(3-12-13-6)17(14,15)7(8,9)10/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate has a molecular weight of 271.22 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate is sourced from PubChem (CID 142648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).