4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one

C14H14ClN3O — CID 168688095

IUPAC4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2cc(N3CC(Cl)CC3=O)n[nH]2)cc1
InChIInChI=1S/C14H14ClN3O/c1-9-2-4-10(5-3-9)12-7-13(17-16-12)18-8-11(15)6-14(18)19/h2-5,7,11H,6,8H2,1H3,(H,16,17)
InChIKeyXRLPFWUCDYJRSF-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.73
Rot. Bonds2

About 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one

4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one (PubChem CID 168688095) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
PubChem CID168688095
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2cc(N3CC(Cl)CC3=O)n[nH]2)cc1
InChIInChI=1S/C14H14ClN3O/c1-9-2-4-10(5-3-9)12-7-13(17-16-12)18-8-11(15)6-14(18)19/h2-5,7,11H,6,8H2,1H3,(H,16,17)
InChIKeyXRLPFWUCDYJRSF-UHFFFAOYSA-N
XLogP2.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.73
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

4-(hydroxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168662640
4-(aminomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168659810
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
4-chloro-1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 168688096
4-(chloromethyl)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168509279
1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698208
1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663927
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
4-chloro-1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688343
5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole
CID 141430313
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one (CID 168688095) is 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one is Cc1ccc(-c2cc(N3CC(Cl)CC3=O)n[nH]2)cc1.
What is the InChIKey of 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one?
The InChIKey is XRLPFWUCDYJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-2-4-10(5-3-9)12-7-13(17-16-12)18-8-11(15)6-14(18)19/h2-5,7,11H,6,8H2,1H3,(H,16,17).
What are the key properties of 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one?
4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one has a molecular weight of 275.74 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 168688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).