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

C16H12F6N4O3 — CID 138634765

IUPAC[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cnn(CC(F)(F)F)c1)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C16H12F6N4O3/c17-15(18,19)9-25-7-11(5-23-25)1-3-13(27)29-14(28)4-2-12-6-24-26(8-12)10-16(20,21)22/h1-8H,9-10H2/b3-1+,4-2+
InChIKeyDUTUNUNRUABOEM-ZPUQHVIOSA-N
MW422.29 g/mol
LogP3.00
Rot. Bonds6

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

[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 138634765) has the molecular formula C16H12F6N4O3 and a molecular weight of 422.29 g/mol. Its IUPAC name is [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID138634765
Molecular FormulaC16H12F6N4O3
Molecular Weight422.29 g/mol
Exact Mass422.08
IUPAC Name[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cnn(CC(F)(F)F)c1)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C16H12F6N4O3/c17-15(18,19)9-25-7-11(5-23-25)1-3-13(27)29-14(28)4-2-12-6-24-26(8-12)10-16(20,21)22/h1-8H,9-10H2/b3-1+,4-2+
InChIKeyDUTUNUNRUABOEM-ZPUQHVIOSA-N
XLogP3.00
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate (CID 138634765) is [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cnn(CC(F)(F)F)c1)OC(=O)/C=C/c1cnn(CC(F)(F)F)c1.
What is the InChIKey of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is DUTUNUNRUABOEM-ZPUQHVIOSA-N. The full InChI is InChI=1S/C16H12F6N4O3/c17-15(18,19)9-25-7-11(5-23-25)1-3-13(27)29-14(28)4-2-12-6-24-26(8-12)10-16(20,21)22/h1-8H,9-10H2/b3-1+,4-2+.
What are the key properties of [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate?
[(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 422.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoyl] (E)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 138634765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).