4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one

C13H12ClN3O — CID 168688854

IUPAC4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H12ClN3O/c14-10-6-12(18)17(8-10)13-11(7-15-16-13)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,15,16)
InChIKeyWZICAQMWTXDTQW-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.42
Rot. Bonds2

About 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one

4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one (PubChem CID 168688854) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
PubChem CID168688854
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H12ClN3O/c14-10-6-12(18)17(8-10)13-11(7-15-16-13)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,15,16)
InChIKeyWZICAQMWTXDTQW-UHFFFAOYSA-N
XLogP2.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
CID 168688855
4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
CID 168501883
1-[4-(2-bromophenyl)-1H-pyrazol-5-yl]-5-oxopyrrolidine-3-sulfonamide
CID 168718446
4-chloro-1-pyridin-2-ylpyrrolidin-2-one
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4-chloro-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
CID 168690035
4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168688095
1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride
CID 163331479
4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one
CID 168689659
4-chloro-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-one
CID 168689948
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
4-chloro-1-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168689607

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one (CID 168688854) is 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one is O=C1CC(Cl)CN1c1[nH]ncc1-c1ccccc1.
What is the InChIKey of 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one?
The InChIKey is WZICAQMWTXDTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-10-6-12(18)17(8-10)13-11(7-15-16-13)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,15,16).
What are the key properties of 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one?
4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one has a molecular weight of 261.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-phenyl-1H-pyrazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168688854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).