ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate

C10H11F3N2O2 — CID 138669590

IUPACethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-9(16)4-3-8-5-14-15(6-8)7-10(11,12)13/h3-6H,2,7H2,1H3/b4-3+
InChIKeyLJLVFTGBWFUYNL-ONEGZZNKSA-N
MW248.20 g/mol
LogP2.02
Rot. Bonds4

About ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 138669590) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID138669590
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-9(16)4-3-8-5-14-15(6-8)7-10(11,12)13/h3-6H,2,7H2,1H3/b4-3+
InChIKeyLJLVFTGBWFUYNL-ONEGZZNKSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 138669590) is ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is LJLVFTGBWFUYNL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-2-17-9(16)4-3-8-5-14-15(6-8)7-10(11,12)13/h3-6H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 248.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 138669590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).