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

C21H17ClF3N3O3S — CID 3669977

IUPACmethyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H17ClF3N3O3S/c1-28-19(32-17-6-4-3-5-15(17)20(29)30-2)16(18(27-28)21(23,24)25)11-26-31-12-13-7-9-14(22)10-8-13/h3-11H,12H2,1-2H3
InChIKeyVYCFWWCLHCCCHF-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.58
Rot. Bonds7

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

methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 3669977) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID3669977
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Namemethyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C21H17ClF3N3O3S/c1-28-19(32-17-6-4-3-5-15(17)20(29)30-2)16(18(27-28)21(23,24)25)11-26-31-12-13-7-9-14(22)10-8-13/h3-11H,12H2,1-2H3
InChIKeyVYCFWWCLHCCCHF-UHFFFAOYSA-N
XLogP5.58
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 3669977) is methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is VYCFWWCLHCCCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-28-19(32-17-6-4-3-5-15(17)20(29)30-2)16(18(27-28)21(23,24)25)11-26-31-12-13-7-9-14(22)10-8-13/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 483.90 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 3669977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).