[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate

C15H13F3N2O3 — CID 97464301

IUPAC[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C\C(=O)Oc2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C15H13F3N2O3/c1-20-9-11(8-19-20)6-7-14(21)23-13-5-3-2-4-12(13)22-10-15(16,17)18/h2-9H,10H2,1H3/b7-6-
InChIKeyNTXJVUNCTFLXDQ-SREVYHEPSA-N
MW326.27 g/mol
LogP2.98
Rot. Bonds5

About [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate

[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 97464301) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate
PubChem CID97464301
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C\C(=O)Oc2ccccc2OCC(F)(F)F)cn1
InChIInChI=1S/C15H13F3N2O3/c1-20-9-11(8-19-20)6-7-14(21)23-13-5-3-2-4-12(13)22-10-15(16,17)18/h2-9H,10H2,1H3/b7-6-
InChIKeyNTXJVUNCTFLXDQ-SREVYHEPSA-N
XLogP2.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate (CID 97464301) is [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate is Cn1cc(/C=C\C(=O)Oc2ccccc2OCC(F)(F)F)cn1.
What is the InChIKey of [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NTXJVUNCTFLXDQ-SREVYHEPSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-20-9-11(8-19-20)6-7-14(21)23-13-5-3-2-4-12(13)22-10-15(16,17)18/h2-9H,10H2,1H3/b7-6-.
What are the key properties of [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
[2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 326.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethoxy)phenyl] (Z)-3-(1-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 97464301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).