4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one

C10H11BrF3N3O — CID 168504791

IUPAC4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
SMILESCn1nc(C(F)(F)F)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C10H11BrF3N3O/c1-16-8(3-7(15-16)10(12,13)14)17-5-6(4-11)2-9(17)18/h3,6H,2,4-5H2,1H3
InChIKeyNPTWVLRDTJTKOJ-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.19
Rot. Bonds2

About 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one

4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one (PubChem CID 168504791) has the molecular formula C10H11BrF3N3O and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
PubChem CID168504791
Molecular FormulaC10H11BrF3N3O
Molecular Weight326.12 g/mol
Exact Mass325.00
IUPAC Name4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
SMILESCn1nc(C(F)(F)F)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C10H11BrF3N3O/c1-16-8(3-7(15-16)10(12,13)14)17-5-6(4-11)2-9(17)18/h3,6H,2,4-5H2,1H3
InChIKeyNPTWVLRDTJTKOJ-UHFFFAOYSA-N
XLogP2.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one (CID 168504791) is 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one is Cn1nc(C(F)(F)F)cc1N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The InChIKey is NPTWVLRDTJTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O/c1-16-8(3-7(15-16)10(12,13)14)17-5-6(4-11)2-9(17)18/h3,6H,2,4-5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one has a molecular weight of 326.12 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 168504791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).