ethyl 5-ethyl-1H-pyrazole-4-carboxylate

C8H12N2O2 — CID 22831675

IUPACethyl 5-ethyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CC
InChIInChI=1S/C8H12N2O2/c1-3-7-6(5-9-10-7)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWHXXMZCNOHVIDX-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.15
Rot. Bonds3

About ethyl 5-ethyl-1H-pyrazole-4-carboxylate

ethyl 5-ethyl-1H-pyrazole-4-carboxylate (PubChem CID 22831675) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 5-ethyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-1H-pyrazole-4-carboxylate
PubChem CID22831675
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 5-ethyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CC
InChIInChI=1S/C8H12N2O2/c1-3-7-6(5-9-10-7)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWHXXMZCNOHVIDX-UHFFFAOYSA-N
XLogP1.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-1H-pyrazole-4-carboxylate (CID 22831675) is ethyl 5-ethyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1CC.
What is the InChIKey of ethyl 5-ethyl-1H-pyrazole-4-carboxylate?
The InChIKey is WHXXMZCNOHVIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-7-6(5-9-10-7)8(11)12-4-2/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of ethyl 5-ethyl-1H-pyrazole-4-carboxylate?
ethyl 5-ethyl-1H-pyrazole-4-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 22831675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).