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

C21H16F3N3O4S — CID 1475788

IUPACmethyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H16F3N3O4S/c1-27-18(32-16-11-7-6-10-14(16)20(29)30-2)15(17(26-27)21(22,23)24)12-25-31-19(28)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKeyGRIDBVJZDYNNEL-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.57
Rot. Bonds6

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

methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 1475788) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID1475788
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC Namemethyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H16F3N3O4S/c1-27-18(32-16-11-7-6-10-14(16)20(29)30-2)15(17(26-27)21(22,23)24)12-25-31-19(28)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKeyGRIDBVJZDYNNEL-UHFFFAOYSA-N
XLogP4.57
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 1475788) is methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOC(=O)c2ccccc2)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is GRIDBVJZDYNNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-27-18(32-16-11-7-6-10-14(16)20(29)30-2)15(17(26-27)21(22,23)24)12-25-31-19(28)13-8-4-3-5-9-13/h3-12H,1-2H3.
What are the key properties of methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 463.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 1475788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).