ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate

C8H9ClN2O3 — CID 123571430

IUPACethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CC(=O)Cl
InChIInChI=1S/C8H9ClN2O3/c1-2-14-8(13)5-4-10-11-6(5)3-7(9)12/h4H,2-3H2,1H3,(H,10,11)
InChIKeyBNYCCABSOORVLR-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.89
Rot. Bonds4

About ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate (PubChem CID 123571430) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
PubChem CID123571430
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Nameethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CC(=O)Cl
InChIInChI=1S/C8H9ClN2O3/c1-2-14-8(13)5-4-10-11-6(5)3-7(9)12/h4H,2-3H2,1H3,(H,10,11)
InChIKeyBNYCCABSOORVLR-UHFFFAOYSA-N
XLogP0.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879
ethyl 5-(2-amino-2-ethoxyethenyl)-1H-pyrazole-4-carboxylate
CID 70087855
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
ethyl 5-(3-methylcyclobutyl)-1H-pyrazole-4-carboxylate
CID 119055009
ethyl 5-(1-methoxyethyl)-1H-pyrazole-4-carboxylate
CID 86692037
ethyl 5-(dimethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 51330519
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
CID 135528316
3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
CID 110480106

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate (CID 123571430) is ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1CC(=O)Cl.
What is the InChIKey of ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is BNYCCABSOORVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-2-14-8(13)5-4-10-11-6(5)3-7(9)12/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 123571430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).