4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one

C9H12BrN3O — CID 168504725

IUPAC4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)n[nH]1
InChIInChI=1S/C9H12BrN3O/c1-6-2-8(12-11-6)13-5-7(4-10)3-9(13)14/h2,7H,3-5H2,1H3,(H,11,12)
InChIKeyWTUQAVWITLISSQ-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.47
Rot. Bonds2

About 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one (PubChem CID 168504725) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
PubChem CID168504725
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)n[nH]1
InChIInChI=1S/C9H12BrN3O/c1-6-2-8(12-11-6)13-5-7(4-10)3-9(13)14/h2,7H,3-5H2,1H3,(H,11,12)
InChIKeyWTUQAVWITLISSQ-UHFFFAOYSA-N
XLogP1.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.47
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-(bromomethyl)-1-(5-propyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168503789
1-(5-propyl-1H-pyrazol-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669786
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504642
4-(bromomethyl)-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168504458
methyl 1-(5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693953
4-(bromomethyl)-1-(3,5-dimethyl-2-pyridinyl)pyrrolidin-2-one
CID 168504473
4-(aminomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168659810
4-(hydroxymethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168662640
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 168504648
4-(bromomethyl)-1-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168503921
4-(bromomethyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-2-one
CID 168506043

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one (CID 168504725) is 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one is Cc1cc(N2CC(CBr)CC2=O)n[nH]1.
What is the InChIKey of 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is WTUQAVWITLISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-6-2-8(12-11-6)13-5-7(4-10)3-9(13)14/h2,7H,3-5H2,1H3,(H,11,12).
What are the key properties of 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 258.12 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).