4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one

C15H12FN3O — CID 168501883

IUPAC4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C15H12FN3O/c1-2-10-7-14(20)19(9-10)15-13(8-17-18-15)11-3-5-12(16)6-4-11/h1,3-6,8,10H,7,9H2,(H,17,18)
InChIKeyIHKWUJPQDYCONG-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.20
Rot. Bonds2

About 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one

4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one (PubChem CID 168501883) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
PubChem CID168501883
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C15H12FN3O/c1-2-10-7-14(20)19(9-10)15-13(8-17-18-15)11-3-5-12(16)6-4-11/h1,3-6,8,10H,7,9H2,(H,17,18)
InChIKeyIHKWUJPQDYCONG-UHFFFAOYSA-N
XLogP2.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-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

4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
CID 168688854
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168500548
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168501130
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one (CID 168501883) is 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one is C#CC1CC(=O)N(c2[nH]ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one?
The InChIKey is IHKWUJPQDYCONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c1-2-10-7-14(20)19(9-10)15-13(8-17-18-15)11-3-5-12(16)6-4-11/h1,3-6,8,10H,7,9H2,(H,17,18).
What are the key properties of 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one?
4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one has a molecular weight of 269.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 168501883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).