(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

C20H14F3N3O2 — CID 141462147

IUPAC(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O2/c1-13(27)2-7-19(28)18-12-17(14-8-10-24-11-9-14)25-26(18)16-5-3-15(4-6-16)20(21,22)23/h2-12H,1H3/b7-2+
InChIKeyYUUIBUFMUZOASX-FARCUNLSSA-N
MW385.35 g/mol
LogP4.28
Rot. Bonds5

About (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (PubChem CID 141462147) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
PubChem CID141462147
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O2/c1-13(27)2-7-19(28)18-12-17(14-8-10-24-11-9-14)25-26(18)16-5-3-15(4-6-16)20(21,22)23/h2-12H,1H3/b7-2+
InChIKeyYUUIBUFMUZOASX-FARCUNLSSA-N
XLogP4.28
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The IUPAC name of (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (CID 141462147) is (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is CC(=O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The InChIKey is YUUIBUFMUZOASX-FARCUNLSSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c1-13(27)2-7-19(28)18-12-17(14-8-10-24-11-9-14)25-26(18)16-5-3-15(4-6-16)20(21,22)23/h2-12H,1H3/b7-2+.
What are the key properties of (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione has a molecular weight of 385.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 141462147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).