methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

C15H14F3N3O3S — CID 5177928

IUPACmethyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C15H14F3N3O3S/c1-21-13(10(8-19-24-3)12(20-21)15(16,17)18)25-11-7-5-4-6-9(11)14(22)23-2/h4-8H,1-3H3
InChIKeyBQVDVGXPUPZLCT-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 5177928) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID5177928
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Namemethyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C15H14F3N3O3S/c1-21-13(10(8-19-24-3)12(20-21)15(16,17)18)25-11-7-5-4-6-9(11)14(22)23-2/h4-8H,1-3H3
InChIKeyBQVDVGXPUPZLCT-UHFFFAOYSA-N
XLogP3.36
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 170890951
methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765623
methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765622
methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate
CID 1486790
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
N-(4-fluorophenyl)-1-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 1475932
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
CID 58477324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 5177928) is methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is CON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is BQVDVGXPUPZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c1-21-13(10(8-19-24-3)12(20-21)15(16,17)18)25-11-7-5-4-6-9(11)14(22)23-2/h4-8H,1-3H3.
What are the key properties of methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 373.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 5177928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).