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

C11H9F3N2O3 — CID 138634768

IUPACprop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESC=CC(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O3/c1-2-9(17)19-10(18)4-3-8-5-15-16(6-8)7-11(12,13)14/h2-6H,1,7H2/b4-3+
InChIKeyKODATVJFYJLMQB-ONEGZZNKSA-N
MW274.20 g/mol
LogP1.71
Rot. Bonds4

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

prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 138634768) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID138634768
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Nameprop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESC=CC(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O3/c1-2-9(17)19-10(18)4-3-8-5-15-16(6-8)7-11(12,13)14/h2-6H,1,7H2/b4-3+
InChIKeyKODATVJFYJLMQB-ONEGZZNKSA-N
XLogP1.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 138634768) is prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is C=CC(=O)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is KODATVJFYJLMQB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-2-9(17)19-10(18)4-3-8-5-15-16(6-8)7-11(12,13)14/h2-6H,1,7H2/b4-3+.
What are the key properties of prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 274.20 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 138634768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).