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

C16H15F3N2O4 — CID 150490806

IUPACmethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15F3N2O4/c1-10-4-5-11(21-7-6-14(20-21)16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyHVTIMMRKPINNIO-LCYFTJDESA-N
MW356.30 g/mol
LogP3.24
Rot. Bonds5

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

methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate (PubChem CID 150490806) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate
PubChem CID150490806
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)OC
InChIInChI=1S/C16H15F3N2O4/c1-10-4-5-11(21-7-6-14(20-21)16(17,18)19)8-12(10)25-13(9-23-2)15(22)24-3/h4-9H,1-3H3/b13-9-
InChIKeyHVTIMMRKPINNIO-LCYFTJDESA-N
XLogP3.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate (CID 150490806) is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The InChIKey is HVTIMMRKPINNIO-LCYFTJDESA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-10-4-5-11(21-7-6-14(20-21)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-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate?
methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate has a molecular weight of 356.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoate is sourced from PubChem (CID 150490806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).