(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one

C19H14F4N2O2 — CID 67363583

IUPAC(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
SMILESO=C(/C=C1/C(=O)[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14F4N2O2/c20-12-3-5-13(6-4-12)25-18(19(21,22)23)15(9-24-25)16(26)8-14-10-1-2-11(7-10)17(14)27/h3-6,8-11H,1-2,7H2/b14-8+/t10-,11+/m1/s1
InChIKeyAOSCERCQWHDNFH-ICWWLJAESA-N
MW378.33 g/mol
LogP4.14
Rot. Bonds3

About (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one

(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 67363583) has the molecular formula C19H14F4N2O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID67363583
Molecular FormulaC19H14F4N2O2
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
SMILESO=C(/C=C1/C(=O)[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14F4N2O2/c20-12-3-5-13(6-4-12)25-18(19(21,22)23)15(9-24-25)16(26)8-14-10-1-2-11(7-10)17(14)27/h3-6,8-11H,1-2,7H2/b14-8+/t10-,11+/m1/s1
InChIKeyAOSCERCQWHDNFH-ICWWLJAESA-N
XLogP4.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.14
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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Related Compounds

(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 151009117
(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-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
[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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
N'-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]quinoline-2-carbohydrazide
CID 25465652
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434

Frequently Asked Questions

What is the IUPAC name of (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one (CID 67363583) is (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one is O=C(/C=C1/C(=O)[C@H]2CC[C@@H]1C2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is AOSCERCQWHDNFH-ICWWLJAESA-N. The full InChI is InChI=1S/C19H14F4N2O2/c20-12-3-5-13(6-4-12)25-18(19(21,22)23)15(9-24-25)16(26)8-14-10-1-2-11(7-10)17(14)27/h3-6,8-11H,1-2,7H2/b14-8+/t10-,11+/m1/s1.
What are the key properties of (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 378.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 67363583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).