ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate

C16H14N2O2S — CID 71716106

IUPACethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)12-7-4-3-6-11(12)13-10-14(18-17-13)15-8-5-9-21-15/h3-10H,2H2,1H3,(H,17,18)
InChIKeyMCLPUSDREOICAD-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate

ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate (PubChem CID 71716106) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate
PubChem CID71716106
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)12-7-4-3-6-11(12)13-10-14(18-17-13)15-8-5-9-21-15/h3-10H,2H2,1H3,(H,17,18)
InChIKeyMCLPUSDREOICAD-UHFFFAOYSA-N
XLogP3.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate?
The IUPAC name of ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate (CID 71716106) is ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate.
What is the SMILES notation for ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate?
The canonical SMILES for ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate is CCOC(=O)c1ccccc1-c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate?
The InChIKey is MCLPUSDREOICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-16(19)12-7-4-3-6-11(12)13-10-14(18-17-13)15-8-5-9-21-15/h3-10H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate?
ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate has a molecular weight of 298.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzoate is sourced from PubChem (CID 71716106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).