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

C14H12F3N3O3S — CID 1475784

IUPACmethyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NO)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O3S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)24-10-6-4-3-5-8(10)13(21)23-2/h3-7,22H,1-2H3
InChIKeyBQXIABVJFVJDBS-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.18
Rot. Bonds4

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

methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 1475784) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID1475784
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Namemethyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NO)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H12F3N3O3S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)24-10-6-4-3-5-8(10)13(21)23-2/h3-7,22H,1-2H3
InChIKeyBQXIABVJFVJDBS-UHFFFAOYSA-N
XLogP3.18
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 1475784) is methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NO)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is BQXIABVJFVJDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-20-12(9(7-18-22)11(19-20)14(15,16)17)24-10-6-4-3-5-8(10)13(21)23-2/h3-7,22H,1-2H3.
What are the key properties of methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 359.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 1475784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).