(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C12H16ClN5O2 — CID 146038735

IUPAC(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1nc(Cl)n(C)n1
InChIInChI=1S/C12H16ClN5O2/c1-7-10(19)17-5-3-4-8(17)6-18(7)11(20)9-14-12(13)16(2)15-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyMOIKFVYWNMPYRU-YUMQZZPRSA-N
MW297.75 g/mol
LogP0.30
Rot. Bonds1

About (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 146038735) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID146038735
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1nc(Cl)n(C)n1
InChIInChI=1S/C12H16ClN5O2/c1-7-10(19)17-5-3-4-8(17)6-18(7)11(20)9-14-12(13)16(2)15-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyMOIKFVYWNMPYRU-YUMQZZPRSA-N
XLogP0.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345840
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3S,8aR)-3-methyl-2-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137343036
(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
(3S,8aR)-3-methyl-2-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337400
(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340989
(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137334336
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 146038735) is (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1nc(Cl)n(C)n1.
What is the InChIKey of (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is MOIKFVYWNMPYRU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-7-10(19)17-5-3-4-8(17)6-18(7)11(20)9-14-12(13)16(2)15-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 297.75 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-(5-chloro-1-methyl-1,2,4-triazole-3-carbonyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 146038735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).