2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C21H26N6O2 — CID 138383555

IUPAC2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(c2nc(-c3ccccc3)nn2-c2cnn(C)c2)CC1
InChIInChI=1S/C21H26N6O2/c1-3-29-15-19(28)26-11-9-17(10-12-26)21-23-20(16-7-5-4-6-8-16)24-27(21)18-13-22-25(2)14-18/h4-8,13-14,17H,3,9-12,15H2,1-2H3
InChIKeyILWIDKBGAGQAQJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.41
Rot. Bonds6

About 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 138383555) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID138383555
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(c2nc(-c3ccccc3)nn2-c2cnn(C)c2)CC1
InChIInChI=1S/C21H26N6O2/c1-3-29-15-19(28)26-11-9-17(10-12-26)21-23-20(16-7-5-4-6-8-16)24-27(21)18-13-22-25(2)14-18/h4-8,13-14,17H,3,9-12,15H2,1-2H3
InChIKeyILWIDKBGAGQAQJ-UHFFFAOYSA-N
XLogP2.41
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

6-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 146039084
2-ethoxy-1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798598
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
2-ethoxy-1-[4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 70712099
2-ethoxy-1-[4-[4-(4-methylquinolin-3-yl)phenoxy]piperidin-1-yl]ethanone
CID 147036315
5-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 146042987
N-(1-methylpyrazol-4-yl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 32609867
1-methyl-4-(2-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)piperidin-2-one
CID 155965920
(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618111
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
CID 171709528

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 138383555) is 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCC(c2nc(-c3ccccc3)nn2-c2cnn(C)c2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is ILWIDKBGAGQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-29-15-19(28)26-11-9-17(10-12-26)21-23-20(16-7-5-4-6-8-16)24-27(21)18-13-22-25(2)14-18/h4-8,13-14,17H,3,9-12,15H2,1-2H3.
What are the key properties of 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[2-(1-methylpyrazol-4-yl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138383555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).