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

C20H18F2N4O3S — CID 19344678

IUPACmethyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1
InChIInChI=1S/C20H18F2N4O3S/c1-28-18(27)15-7-3-2-6-13(15)11-26-12-14(10-23-26)24-20(30)25-16-8-4-5-9-17(16)29-19(21)22/h2-10,12,19H,11H2,1H3,(H2,24,25,30)
InChIKeyOEJHHVWDIUFMCV-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.13
Rot. Bonds7

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

methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344678) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344678
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Namemethyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1
InChIInChI=1S/C20H18F2N4O3S/c1-28-18(27)15-7-3-2-6-13(15)11-26-12-14(10-23-26)24-20(30)25-16-8-4-5-9-17(16)29-19(21)22/h2-10,12,19H,11H2,1H3,(H2,24,25,30)
InChIKeyOEJHHVWDIUFMCV-UHFFFAOYSA-N
XLogP4.13
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344678) is methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1.
What is the InChIKey of methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is OEJHHVWDIUFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-28-18(27)15-7-3-2-6-13(15)11-26-12-14(10-23-26)24-20(30)25-16-8-4-5-9-17(16)29-19(21)22/h2-10,12,19H,11H2,1H3,(H2,24,25,30).
What are the key properties of methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 432.45 g/mol, XLogP of 4.13, 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)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).