(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone

C19H16F4N2O — CID 151009117

IUPAC(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(/C=C1\C[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16F4N2O/c20-14-3-5-15(6-4-14)25-18(19(21,22)23)16(10-24-25)17(26)9-13-8-11-1-2-12(13)7-11/h3-6,9-12H,1-2,7-8H2/b13-9+/t11-,12+/m0/s1
InChIKeyLVSGRJPDFDARBF-PBZFIDODSA-N
MW364.34 g/mol
LogP4.96
Rot. Bonds3

About (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone

(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 151009117) has the molecular formula C19H16F4N2O and a molecular weight of 364.34 g/mol. Its IUPAC name is (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID151009117
Molecular FormulaC19H16F4N2O
Molecular Weight364.34 g/mol
Exact Mass364.12
IUPAC Name(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(/C=C1\C[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16F4N2O/c20-14-3-5-15(6-4-14)25-18(19(21,22)23)16(10-24-25)17(26)9-13-8-11-1-2-12(13)7-11/h3-6,9-12H,1-2,7-8H2/b13-9+/t11-,12+/m0/s1
InChIKeyLVSGRJPDFDARBF-PBZFIDODSA-N
XLogP4.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
CID 67363583
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
(1R,4S)-1,7,7-trimethyl-3-[2-oxo-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 91052581
3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid
CID 170672292
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 151009117) is (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone is O=C(/C=C1\C[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is LVSGRJPDFDARBF-PBZFIDODSA-N. The full InChI is InChI=1S/C19H16F4N2O/c20-14-3-5-15(6-4-14)25-18(19(21,22)23)16(10-24-25)17(26)9-13-8-11-1-2-12(13)7-11/h3-6,9-12H,1-2,7-8H2/b13-9+/t11-,12+/m0/s1.
What are the key properties of (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 364.34 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 151009117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).