(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C21H18FN3O — CID 16609296

IUPAC(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCC1
InChIInChI=1S/C21H18FN3O/c22-18-10-7-16(8-11-18)21-17(9-12-20(26)24-13-4-14-24)15-25(23-21)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14H2/b12-9+
InChIKeyPRMWPEYBAJDMDX-FMIVXFBMSA-N
MW347.39 g/mol
LogP3.92
Rot. Bonds4

About (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 16609296) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID16609296
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCC1
InChIInChI=1S/C21H18FN3O/c22-18-10-7-16(8-11-18)21-17(9-12-20(26)24-13-4-14-24)15-25(23-21)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14H2/b12-9+
InChIKeyPRMWPEYBAJDMDX-FMIVXFBMSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.92
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

(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838072
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676240
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 16609296) is (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCC1.
What is the InChIKey of (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is PRMWPEYBAJDMDX-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-18-10-7-16(8-11-18)21-17(9-12-20(26)24-13-4-14-24)15-25(23-21)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14H2/b12-9+.
What are the key properties of (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 347.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 16609296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).