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

C16H13ClF3N3O4S — CID 1475793

IUPACmethyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)CCl)c(C(F)(F)F)nn1C
InChIInChI=1S/C16H13ClF3N3O4S/c1-23-14(28-11-6-4-3-5-9(11)15(25)26-2)10(8-21-27-12(24)7-17)13(22-23)16(18,19)20/h3-6,8H,7H2,1-2H3
InChIKeyZEMGFQNUTZFIIA-UHFFFAOYSA-N
MW435.81 g/mol
LogP3.49
Rot. Bonds6

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

methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 1475793) has the molecular formula C16H13ClF3N3O4S and a molecular weight of 435.81 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID1475793
Molecular FormulaC16H13ClF3N3O4S
Molecular Weight435.81 g/mol
Exact Mass435.03
IUPAC Namemethyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)CCl)c(C(F)(F)F)nn1C
InChIInChI=1S/C16H13ClF3N3O4S/c1-23-14(28-11-6-4-3-5-9(11)15(25)26-2)10(8-21-27-12(24)7-17)13(22-23)16(18,19)20/h3-6,8H,7H2,1-2H3
InChIKeyZEMGFQNUTZFIIA-UHFFFAOYSA-N
XLogP3.49
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 1475793) is methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOC(=O)CCl)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is ZEMGFQNUTZFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O4S/c1-23-14(28-11-6-4-3-5-9(11)15(25)26-2)10(8-21-27-12(24)7-17)13(22-23)16(18,19)20/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 435.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloroacetyl)oxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 1475793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).