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

C10H11ClF3N3O — CID 168508112

IUPAC4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
SMILESCn1nc(C(F)(F)F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C10H11ClF3N3O/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
InChIKeyFBBQQQMAIHKFPL-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.03
Rot. Bonds2

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

4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one (PubChem CID 168508112) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
PubChem CID168508112
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
SMILESCn1nc(C(F)(F)F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C10H11ClF3N3O/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
InChIKeyFBBQQQMAIHKFPL-UHFFFAOYSA-N
XLogP2.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.03
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-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one (CID 168508112) is 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one is Cn1nc(C(F)(F)F)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
The InChIKey is FBBQQQMAIHKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/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-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one?
4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one has a molecular weight of 281.67 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 168508112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).