3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole

C13H16N2O — CID 175709832

IUPAC3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole
SMILES[2H]c1cc(-c2cccc(OCC)c2)n(CC)n1
InChIInChI=1S/C13H16N2O/c1-3-15-13(8-9-14-15)11-6-5-7-12(10-11)16-4-2/h5-10H,3-4H2,1-2H3/i9D
InChIKeyKGBBQRUJSXUNCN-QOWOAITPSA-N
MW217.29 g/mol
LogP2.97
Rot. Bonds4

About 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole

3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole (PubChem CID 175709832) has the molecular formula C13H16N2O and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole.

Molecular Properties

Compound Name3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole
PubChem CID175709832
Molecular FormulaC13H16N2O
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole
SMILES[2H]c1cc(-c2cccc(OCC)c2)n(CC)n1
InChIInChI=1S/C13H16N2O/c1-3-15-13(8-9-14-15)11-6-5-7-12(10-11)16-4-2/h5-10H,3-4H2,1-2H3/i9D
InChIKeyKGBBQRUJSXUNCN-QOWOAITPSA-N
XLogP2.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-6-(3-ethoxyphenyl)-1-ethylpyridin-2-one
CID 82467041
[2-(3-ethoxyphenyl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 62746307
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
6-(3-ethoxyphenyl)-2-ethyl-4-(2-hydroxypropan-2-yl)pyridazin-3-one
CID 82445060
2-[4-(3-ethoxyphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164607150
4-(3-ethoxyphenyl)imidazole-1,5-diamine
CID 62482761
2-(3-ethoxyphenyl)-1-methyl-4,5-dihydroimidazole
CID 110540746
4-chloro-2-(3-ethoxyphenyl)-6-methylpyrimidine
CID 43557478
(3-ethoxyphenyl)-(2-ethylpyrazol-3-yl)methanamine
CID 63975299
2-[3-(3-ethoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328958
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
2-(3-ethoxyphenyl)-6-ethylpyrimidin-4-amine
CID 62192979

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole?
The IUPAC name of 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole (CID 175709832) is 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole.
What is the SMILES notation for 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole?
The canonical SMILES for 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole is [2H]c1cc(-c2cccc(OCC)c2)n(CC)n1.
What is the InChIKey of 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole?
The InChIKey is KGBBQRUJSXUNCN-QOWOAITPSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-15-13(8-9-14-15)11-6-5-7-12(10-11)16-4-2/h5-10H,3-4H2,1-2H3/i9D.
What are the key properties of 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole?
3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole has a molecular weight of 217.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-5-(3-ethoxyphenyl)-1-ethylpyrazole is sourced from PubChem (CID 175709832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).