ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate

C17H20N2O3 — CID 135072205

IUPACethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnn2C2CCCCO2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-6-13(7-9-14)15-10-11-18-19(15)16-5-3-4-12-22-16/h6-11,16H,2-5,12H2,1H3
InChIKeyTWWJIPPHRODJJE-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate

ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate (PubChem CID 135072205) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
PubChem CID135072205
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnn2C2CCCCO2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-6-13(7-9-14)15-10-11-18-19(15)16-5-3-4-12-22-16/h6-11,16H,2-5,12H2,1H3
InChIKeyTWWJIPPHRODJJE-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
2-methoxy-5-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 154925986
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
CID 170984370
5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 131731838
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
tert-butyl (2S)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate
CID 167033721
5-ethoxy-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
CID 130360539
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate (CID 135072205) is ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2ccnn2C2CCCCO2)cc1.
What is the InChIKey of ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate?
The InChIKey is TWWJIPPHRODJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-6-13(7-9-14)15-10-11-18-19(15)16-5-3-4-12-22-16/h6-11,16H,2-5,12H2,1H3.
What are the key properties of ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate?
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate is sourced from PubChem (CID 135072205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).