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

C19H27N5O — CID 154582068

IUPAC(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCCc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1
InChIInChI=1S/C19H27N5O/c1-3-14-4-6-15(7-5-14)11-23-8-9-24-18(13-23)20-21-19(24)17-10-16(25)12-22(17)2/h4-7,16-17,25H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCHNAOWSLDCWYJK-SJORKVTESA-N
MW341.46 g/mol
LogP1.59
Rot. Bonds4

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

(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (PubChem CID 154582068) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R,5S)-5-[7-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
PubChem CID154582068
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCCc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1
InChIInChI=1S/C19H27N5O/c1-3-14-4-6-15(7-5-14)11-23-8-9-24-18(13-23)20-21-19(24)17-10-16(25)12-22(17)2/h4-7,16-17,25H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyCHNAOWSLDCWYJK-SJORKVTESA-N
XLogP1.59
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-[7-[(4-ethylphenyl)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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol (CID 154582068) is (3R,5S)-5-[7-[(4-ethylphenyl)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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is CCc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1.
What is the InChIKey of (3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is CHNAOWSLDCWYJK-SJORKVTESA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-14-4-6-15(7-5-14)11-23-8-9-24-18(13-23)20-21-19(24)17-10-16(25)12-22(17)2/h4-7,16-17,25H,3,8-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 341.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 154582068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).