methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate

C16H15F3N2O4S — CID 162486601

IUPACmethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(SC(F)(F)F)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15F3N2O4S/c1-10-4-5-11(21-7-6-14(20-21)26-16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyPTTBVUYPQNIPSY-LCYFTJDESA-N
MW388.37 g/mol
LogP3.83
Rot. Bonds6

About methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate

methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate (PubChem CID 162486601) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate
PubChem CID162486601
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(SC(F)(F)F)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15F3N2O4S/c1-10-4-5-11(21-7-6-14(20-21)26-16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyPTTBVUYPQNIPSY-LCYFTJDESA-N
XLogP3.83
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate 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 (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate (CID 162486601) is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(SC(F)(F)F)n2)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The InChIKey is PTTBVUYPQNIPSY-LCYFTJDESA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-10-4-5-11(21-7-6-14(20-21)26-16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-.
What are the key properties of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate has a molecular weight of 388.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethylsulfanyl)pyrazol-1-yl]phenoxy]prop-2-enoate is sourced from PubChem (CID 162486601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).