ethyl pyrazole-1-carboxylate

C6H8N2O2 — CID 3482537

IUPACethyl pyrazole-1-carboxylate
SMILESCCOC(=O)n1cccn1
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3
InChIKeyJOGZTNKUYDJSDD-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.89
Rot. Bonds1

About ethyl pyrazole-1-carboxylate

ethyl pyrazole-1-carboxylate (PubChem CID 3482537) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl pyrazole-1-carboxylate
PubChem CID3482537
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl pyrazole-1-carboxylate
SMILESCCOC(=O)n1cccn1
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3
InChIKeyJOGZTNKUYDJSDD-UHFFFAOYSA-N
XLogP0.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl pyrazole-1-carboxylate?
The IUPAC name of ethyl pyrazole-1-carboxylate (CID 3482537) is ethyl pyrazole-1-carboxylate.
What is the SMILES notation for ethyl pyrazole-1-carboxylate?
The canonical SMILES for ethyl pyrazole-1-carboxylate is CCOC(=O)n1cccn1.
What is the InChIKey of ethyl pyrazole-1-carboxylate?
The InChIKey is JOGZTNKUYDJSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-10-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3.
What are the key properties of ethyl pyrazole-1-carboxylate?
ethyl pyrazole-1-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrazole-1-carboxylate is sourced from PubChem (CID 3482537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).