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

C11H14ClN3O3 — CID 168507145

IUPACethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H14ClN3O3/c1-2-18-11(17)10-8(5-13-14-10)15-6-7(4-12)3-9(15)16/h5,7H,2-4,6H2,1H3,(H,13,14)
InChIKeyURRYPWCEWVBSDO-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.18
Rot. Bonds4

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

ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate (PubChem CID 168507145) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
PubChem CID168507145
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Nameethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H14ClN3O3/c1-2-18-11(17)10-8(5-13-14-10)15-6-7(4-12)3-9(15)16/h5,7H,2-4,6H2,1H3,(H,13,14)
InChIKeyURRYPWCEWVBSDO-UHFFFAOYSA-N
XLogP1.18
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.18
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

methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507411
ethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-1H-pyrazole-5-carboxylate
CID 168699266
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
ethyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675341
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate (CID 168507145) is ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1N1CC(CCl)CC1=O.
What is the InChIKey of ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is URRYPWCEWVBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-2-18-11(17)10-8(5-13-14-10)15-6-7(4-12)3-9(15)16/h5,7H,2-4,6H2,1H3,(H,13,14).
What are the key properties of ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 168507145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).