(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C21H26N6O2 — CID 163308177

IUPAC(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOCCN1Cc2nnc(Cc3c(C)n[nH]c3C)n2[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C21H26N6O2/c1-14-17(15(2)23-22-14)12-19-24-25-20-13-26(9-10-29-3)21(28)18(27(19)20)11-16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyGQALDXDIGJFKMQ-GOSISDBHSA-N
MW394.48 g/mol
LogP1.98
Rot. Bonds7

About (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163308177) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163308177
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCOCCN1Cc2nnc(Cc3c(C)n[nH]c3C)n2[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C21H26N6O2/c1-14-17(15(2)23-22-14)12-19-24-25-20-13-26(9-10-29-3)21(28)18(27(19)20)11-16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyGQALDXDIGJFKMQ-GOSISDBHSA-N
XLogP1.98
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one with MolForge

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Related Compounds

(5R)-5-benzyl-3-[(2-fluorophenyl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690476
(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163317108
(5R)-5-benzyl-3-cyclobutyl-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308249
(5R)-5-benzyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163309048
(3R)-3-benzyl-4-ethyl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 164699341
(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164697884
(5S)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312556
(5S)-3-(2-aminoethyl)-5-benzyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317436
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-2,5-dione
CID 165424506
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 164693913
(5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310455
(5S)-5-benzyl-3-cyclopropyl-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163318436

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163308177) is (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is COCCN1Cc2nnc(Cc3c(C)n[nH]c3C)n2[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is GQALDXDIGJFKMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-17(15(2)23-22-14)12-19-24-25-20-13-26(9-10-29-3)21(28)18(27(19)20)11-16-7-5-4-6-8-16/h4-8,18H,9-13H2,1-3H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 394.48 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163308177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).