4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one

C14H14BrN3O — CID 168505566

IUPAC4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H14BrN3O/c15-9-11-8-14(19)17(10-11)12-2-4-13(5-3-12)18-7-1-6-16-18/h1-7,11H,8-10H2
InChIKeyJVQAIFQVPPQMDR-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.62
Rot. Bonds3

About 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one (PubChem CID 168505566) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
PubChem CID168505566
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H14BrN3O/c15-9-11-8-14(19)17(10-11)12-2-4-13(5-3-12)18-7-1-6-16-18/h1-7,11H,8-10H2
InChIKeyJVQAIFQVPPQMDR-UHFFFAOYSA-N
XLogP2.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(aminomethyl)-1-(3-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168661209
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505585
4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
CID 168505594
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168506098
4-(aminomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168660316
4-(aminomethyl)-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661197

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one (CID 168505566) is 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one?
The InChIKey is JVQAIFQVPPQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-9-11-8-14(19)17(10-11)12-2-4-13(5-3-12)18-7-1-6-16-18/h1-7,11H,8-10H2.
What are the key properties of 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one has a molecular weight of 320.19 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).