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

C8H10F3N3O3S — CID 142648187

IUPACpropyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3S/c1-2-3-17-5-12-7-6(4-13-14-7)18(15,16)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyAPSRFRGLGLMEGN-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.79
Rot. Bonds5

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

propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate (PubChem CID 142648187) has the molecular formula C8H10F3N3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Namepropyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
PubChem CID142648187
Molecular FormulaC8H10F3N3O3S
Molecular Weight285.25 g/mol
Exact Mass285.04
IUPAC Namepropyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate
SMILESCCCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O3S/c1-2-3-17-5-12-7-6(4-13-14-7)18(15,16)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyAPSRFRGLGLMEGN-UHFFFAOYSA-N
XLogP1.79
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The IUPAC name of propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate (CID 142648187) is propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate.
What is the SMILES notation for propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The canonical SMILES for propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate is CCCOC=Nc1[nH]ncc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
The InChIKey is APSRFRGLGLMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3S/c1-2-3-17-5-12-7-6(4-13-14-7)18(15,16)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate?
propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate has a molecular weight of 285.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-(trifluoromethylsulfonyl)-1H-pyrazol-5-yl]methanimidate is sourced from PubChem (CID 142648187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).