methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C16H22N4O4 — CID 154819501

IUPACmethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21
InChIInChI=1S/C16H22N4O4/c1-3-13-12(16(23)24-2)7-11-8-19(9-15(22)20(11)13)14(21)6-10-4-5-17-18-10/h4-5,11-13H,3,6-9H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyZIFAFMQEGSNXQC-AVGNSLFASA-N
MW334.38 g/mol
LogP-0.04
Rot. Bonds4

About methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154819501) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154819501
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21
InChIInChI=1S/C16H22N4O4/c1-3-13-12(16(23)24-2)7-11-8-19(9-15(22)20(11)13)14(21)6-10-4-5-17-18-10/h4-5,11-13H,3,6-9H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyZIFAFMQEGSNXQC-AVGNSLFASA-N
XLogP-0.04
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

(6S,7S,8aS)-6-ethyl-7-(piperidine-1-carbonyl)-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 154816505
methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155505044
methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154569079
methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154817237
methyl (6S,7S,8aS)-2-(4-cyano-1-methylpyrrole-2-carbonyl)-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154565449
(6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 154819362
(6S,7S,8aS)-6-ethyl-N-(2-hydroxyethyl)-4-oxo-2-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155504100
(6S,7S,8aS)-N-(2-ethoxyethyl)-6-ethyl-4-oxo-2-(2-phenoxyacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 155501101
methyl (6R,7S,8aS)-2-[2-(dimethylamino)acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155915658
(6S,7S,8aS)-N-(cyclopropylmethyl)-2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 154820487
1-(3-hydroxypyrrolidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 79139214
methyl (6R,7S,8aS)-2-[3-(2-methylpyrazol-3-yl)propanoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155506002

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154819501) is methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)Cc3ccn[nH]3)CC(=O)N21.
What is the InChIKey of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is ZIFAFMQEGSNXQC-AVGNSLFASA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-13-12(16(23)24-2)7-11-8-19(9-15(22)20(11)13)14(21)6-10-4-5-17-18-10/h4-5,11-13H,3,6-9H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 334.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-6-ethyl-4-oxo-2-[2-(1H-pyrazol-5-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154819501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).