(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol

C19H27N5O2 — CID 110197780

IUPAC(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCCOc1ccccc1CN1CCn2c(nnc2[C@@H]2C[C@@H](O)CN2C)C1
InChIInChI=1S/C19H27N5O2/c1-3-26-17-7-5-4-6-14(17)11-23-8-9-24-18(13-23)20-21-19(24)16-10-15(25)12-22(16)2/h4-7,15-16,25H,3,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyUNJXVVKBRQDECD-CVEARBPZSA-N
MW357.46 g/mol
LogP1.43
Rot. Bonds5

About (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol

(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (PubChem CID 110197780) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
PubChem CID110197780
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCCOc1ccccc1CN1CCn2c(nnc2[C@@H]2C[C@@H](O)CN2C)C1
InChIInChI=1S/C19H27N5O2/c1-3-26-17-7-5-4-6-14(17)11-23-8-9-24-18(13-23)20-21-19(24)16-10-15(25)12-22(16)2/h4-7,15-16,25H,3,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyUNJXVVKBRQDECD-CVEARBPZSA-N
XLogP1.43
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol with MolForge

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Related Compounds

2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 650070
1-(2-Methoxy-benzyl)-4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 6603111
[7-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965858
[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965880
[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46965942
[7-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 46966189
(5-{[1-(4-isopropoxybenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 50953741
N-[(2-cyclopentyloxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53570479
1-[[1-[(5-Fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53571054
3-methyl-7-[2-(2-methylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53578442
1-[[1-(2,3-Dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53583192
2-[2-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]phenoxy]-N-methylacetamide
CID 53600961

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (CID 110197780) is (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is CCOc1ccccc1CN1CCn2c(nnc2[C@@H]2C[C@@H](O)CN2C)C1.
What is the InChIKey of (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is UNJXVVKBRQDECD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-26-17-7-5-4-6-14(17)11-23-8-9-24-18(13-23)20-21-19(24)16-10-15(25)12-22(16)2/h4-7,15-16,25H,3,8-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 357.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-[(2-ethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 110197780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).