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

C18H16F3N3O4S — CID 1475794

IUPACmethyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)C2CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H16F3N3O4S/c1-24-15(29-13-6-4-3-5-11(13)17(26)27-2)12(14(23-24)18(19,20)21)9-22-28-16(25)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNSIQUJSWJOISLF-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.66
Rot. Bonds6

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

methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 1475794) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID1475794
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Namemethyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOC(=O)C2CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H16F3N3O4S/c1-24-15(29-13-6-4-3-5-11(13)17(26)27-2)12(14(23-24)18(19,20)21)9-22-28-16(25)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNSIQUJSWJOISLF-UHFFFAOYSA-N
XLogP3.66
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.66
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-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 1475794) is methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOC(=O)C2CC2)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is NSIQUJSWJOISLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-24-15(29-13-6-4-3-5-11(13)17(26)27-2)12(14(23-24)18(19,20)21)9-22-28-16(25)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 427.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropanecarbonyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 1475794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).