ethyl 4-pyrazol-1-ylbenzoate

C12H12N2O2 — CID 973146

IUPACethyl 4-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14/h3-9H,2H2,1H3
InChIKeyOJGQSNIJSFGVJG-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.05
Rot. Bonds3

About ethyl 4-pyrazol-1-ylbenzoate

ethyl 4-pyrazol-1-ylbenzoate (PubChem CID 973146) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-pyrazol-1-ylbenzoate
PubChem CID973146
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 4-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14/h3-9H,2H2,1H3
InChIKeyOJGQSNIJSFGVJG-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrazol-1-ylbenzoate?
The IUPAC name of ethyl 4-pyrazol-1-ylbenzoate (CID 973146) is ethyl 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for ethyl 4-pyrazol-1-ylbenzoate?
The canonical SMILES for ethyl 4-pyrazol-1-ylbenzoate is CCOC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of ethyl 4-pyrazol-1-ylbenzoate?
The InChIKey is OJGQSNIJSFGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)10-4-6-11(7-5-10)14-9-3-8-13-14/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-pyrazol-1-ylbenzoate?
ethyl 4-pyrazol-1-ylbenzoate has a molecular weight of 216.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 973146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).