propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate

C15H16F2N2O3S2 — CID 155217904

IUPACpropyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(SC(F)F)c1COc1ccn(S)n1
InChIInChI=1S/C15H16F2N2O3S2/c1-2-8-21-14(20)10-4-3-5-12(24-15(16)17)11(10)9-22-13-6-7-19(23)18-13/h3-7,15,23H,2,8-9H2,1H3
InChIKeyOZFPELYKSMYMKM-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.04
Rot. Bonds8

About propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate

propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 155217904) has the molecular formula C15H16F2N2O3S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID155217904
Molecular FormulaC15H16F2N2O3S2
Molecular Weight374.43 g/mol
Exact Mass374.06
IUPAC Namepropyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCCOC(=O)c1cccc(SC(F)F)c1COc1ccn(S)n1
InChIInChI=1S/C15H16F2N2O3S2/c1-2-8-21-14(20)10-4-3-5-12(24-15(16)17)11(10)9-22-13-6-7-19(23)18-13/h3-7,15,23H,2,8-9H2,1H3
InChIKeyOZFPELYKSMYMKM-UHFFFAOYSA-N
XLogP4.04
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217968
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217944
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932

Frequently Asked Questions

What is the IUPAC name of propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate (CID 155217904) is propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate is CCCOC(=O)c1cccc(SC(F)F)c1COc1ccn(S)n1.
What is the InChIKey of propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is OZFPELYKSMYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S2/c1-2-8-21-14(20)10-4-3-5-12(24-15(16)17)11(10)9-22-13-6-7-19(23)18-13/h3-7,15,23H,2,8-9H2,1H3.
What are the key properties of propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate?
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 374.43 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 155217904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).