methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate

C10H12ClN3O3 — CID 168688443

IUPACmethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1N1CC(Cl)CC1=O
InChIInChI=1S/C10H12ClN3O3/c1-13-9(7(4-12-13)10(16)17-2)14-5-6(11)3-8(14)15/h4,6H,3,5H2,1-2H3
InChIKeyVJXSOUJMVHFVGF-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.55
Rot. Bonds2

About methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate

methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate (PubChem CID 168688443) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
PubChem CID168688443
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Namemethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1N1CC(Cl)CC1=O
InChIInChI=1S/C10H12ClN3O3/c1-13-9(7(4-12-13)10(16)17-2)14-5-6(11)3-8(14)15/h4,6H,3,5H2,1-2H3
InChIKeyVJXSOUJMVHFVGF-UHFFFAOYSA-N
XLogP0.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168662940
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168687699
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 4-(4-hydroxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168702204
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
CID 168687546
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
1-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pyrazole-4-carboxylic acid
CID 54905266

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate (CID 168688443) is methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1N1CC(Cl)CC1=O.
What is the InChIKey of methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate?
The InChIKey is VJXSOUJMVHFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-13-9(7(4-12-13)10(16)17-2)14-5-6(11)3-8(14)15/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate?
methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate has a molecular weight of 257.68 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 168688443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).