methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate

C21H20F2N4O3S — CID 19344683

IUPACmethyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2OC(F)F)cn1
InChIInChI=1S/C21H20F2N4O3S/c1-13-7-8-18(30-20(22)23)17(9-13)26-21(31)25-15-10-24-27(12-15)11-14-5-3-4-6-16(14)19(28)29-2/h3-10,12,20H,11H2,1-2H3,(H2,25,26,31)
InChIKeyCIEJCTKYZAHXQB-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.44
Rot. Bonds7

About methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344683) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344683
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Namemethyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2OC(F)F)cn1
InChIInChI=1S/C21H20F2N4O3S/c1-13-7-8-18(30-20(22)23)17(9-13)26-21(31)25-15-10-24-27(12-15)11-14-5-3-4-6-16(14)19(28)29-2/h3-10,12,20H,11H2,1-2H3,(H2,25,26,31)
InChIKeyCIEJCTKYZAHXQB-UHFFFAOYSA-N
XLogP4.44
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344683) is methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(C)ccc2OC(F)F)cn1.
What is the InChIKey of methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is CIEJCTKYZAHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-13-7-8-18(30-20(22)23)17(9-13)26-21(31)25-15-10-24-27(12-15)11-14-5-3-4-6-16(14)19(28)29-2/h3-10,12,20H,11H2,1-2H3,(H2,25,26,31).
What are the key properties of methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 446.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).