methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate

C10H12ClN3O3 — CID 168507411

IUPACmethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)9-7(4-12-13-9)14-5-6(3-11)2-8(14)15/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyLFCCGJWTXASENQ-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.79
Rot. Bonds3

About methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate

methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate (PubChem CID 168507411) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
PubChem CID168507411
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)9-7(4-12-13-9)14-5-6(3-11)2-8(14)15/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyLFCCGJWTXASENQ-UHFFFAOYSA-N
XLogP0.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507145
ethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-1H-pyrazole-5-carboxylate
CID 168699266
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168662324
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate (CID 168507411) is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1N1CC(CCl)CC1=O.
What is the InChIKey of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is LFCCGJWTXASENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-17-10(16)9-7(4-12-13-9)14-5-6(3-11)2-8(14)15/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 257.68 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 168507411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).