ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

C7H9ClN2O2 — CID 15066333

IUPACethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CCl
InChIInChI=1S/C7H9ClN2O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2-3H2,1H3,(H,9,10)
InChIKeySJOBUQJQZHZTPG-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.33
Rot. Bonds3

About ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 15066333) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
PubChem CID15066333
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Nameethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CCl
InChIInChI=1S/C7H9ClN2O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2-3H2,1H3,(H,9,10)
InChIKeySJOBUQJQZHZTPG-UHFFFAOYSA-N
XLogP1.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.33
H-Bond Donors ≤ 51
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 ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate (CID 15066333) is ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is SJOBUQJQZHZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 188.61 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 15066333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).