methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate

C14H12F3N3O5S — CID 143514940

IUPACmethyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1c(/C=N/O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O5S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)26(23,24)10-6-4-3-5-8(10)13(21)25-2/h3-7,22H,1-2H3/b18-7+
InChIKeyOJAZNTBMHGDTAW-CNHKJKLMSA-N
MW391.33 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate

methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate (PubChem CID 143514940) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
PubChem CID143514940
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Namemethyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1c(/C=N/O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O5S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)26(23,24)10-6-4-3-5-8(10)13(21)25-2/h3-7,22H,1-2H3/b18-7+
InChIKeyOJAZNTBMHGDTAW-CNHKJKLMSA-N
XLogP1.87
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate (CID 143514940) is methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)c1c(/C=N/O)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The InChIKey is OJAZNTBMHGDTAW-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)26(23,24)10-6-4-3-5-8(10)13(21)25-2/h3-7,22H,1-2H3/b18-7+.
What are the key properties of methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate has a molecular weight of 391.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-hydroxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate is sourced from PubChem (CID 143514940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).