1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C21H19FN4O — CID 123544967

IUPAC1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1
InChIInChI=1S/C21H19FN4O/c22-17-8-9-18(19(13-17)25-10-4-5-11-25)21(27)20(26-15-23-14-24-26)12-16-6-2-1-3-7-16/h1-3,6-9,12-15H,4-5,10-11H2
InChIKeyONWRWAOKEMCQKO-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 123544967) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID123544967
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1
InChIInChI=1S/C21H19FN4O/c22-17-8-9-18(19(13-17)25-10-4-5-11-25)21(27)20(26-15-23-14-24-26)12-16-6-2-1-3-7-16/h1-3,6-9,12-15H,4-5,10-11H2
InChIKeyONWRWAOKEMCQKO-UHFFFAOYSA-N
XLogP3.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141189353
2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone
CID 2113330
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanone
CID 117108338
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
CID 175059906
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
CID 117345021

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 123544967) is 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1.
What is the InChIKey of 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is ONWRWAOKEMCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-17-8-9-18(19(13-17)25-10-4-5-11-25)21(27)20(26-15-23-14-24-26)12-16-6-2-1-3-7-16/h1-3,6-9,12-15H,4-5,10-11H2.
What are the key properties of 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 362.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 123544967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).