(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one

C19H17FN2O2 — CID 9185241

IUPAC(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)c3ccccc3F)c2C)no1
InChIInChI=1S/C19H17FN2O2/c1-12-10-15(14(3)22(12)19-11-13(2)24-21-19)8-9-18(23)16-6-4-5-7-17(16)20/h4-11H,1-3H3/b9-8+
InChIKeyDUFIRYIHDGWCKG-CMDGGOBGSA-N
MW324.36 g/mol
LogP4.43
Rot. Bonds4

About (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one

(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 9185241) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
PubChem CID9185241
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)c3ccccc3F)c2C)no1
InChIInChI=1S/C19H17FN2O2/c1-12-10-15(14(3)22(12)19-11-13(2)24-21-19)8-9-18(23)16-6-4-5-7-17(16)20/h4-11H,1-3H3/b9-8+
InChIKeyDUFIRYIHDGWCKG-CMDGGOBGSA-N
XLogP4.43
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.43
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

(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
CID 43022303
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166195501
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771
(E)-1,3-bis(2-fluorophenyl)prop-2-en-1-one
CID 139410586
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18205606
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9384182
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8647827
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652562

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one (CID 9185241) is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one is Cc1cc(-n2c(C)cc(/C=C/C(=O)c3ccccc3F)c2C)no1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is DUFIRYIHDGWCKG-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-12-10-15(14(3)22(12)19-11-13(2)24-21-19)8-9-18(23)16-6-4-5-7-17(16)20/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one?
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 324.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9185241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).