[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

C12H18N5O3+ — CID 6949347

IUPAC[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CC[NH+]3CCC[C@@H]3C2)n1
InChIInChI=1S/C12H17N5O3/c1-14-8-10(17(19)20)11(13-14)12(18)16-6-5-15-4-2-3-9(15)7-16/h8-9H,2-7H2,1H3/p+1/t9-/m1/s1
InChIKeySUUSJJYAZWOCJT-SECBINFHSA-O
MW280.31 g/mol
LogP-1.17
Rot. Bonds2

About [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 6949347) has the molecular formula C12H18N5O3+ and a molecular weight of 280.31 g/mol. Its IUPAC name is [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID6949347
Molecular FormulaC12H18N5O3+
Molecular Weight280.31 g/mol
Exact Mass280.14
IUPAC Name[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CC[NH+]3CCC[C@@H]3C2)n1
InChIInChI=1S/C12H17N5O3/c1-14-8-10(17(19)20)11(13-14)12(18)16-6-5-15-4-2-3-9(15)7-16/h8-9H,2-7H2,1H3/p+1/t9-/m1/s1
InChIKeySUUSJJYAZWOCJT-SECBINFHSA-O
XLogP-1.17
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone with MolForge

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Related Compounds

1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 120684305
(1-methyl-4-nitropyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 17026783
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
(4-iodo-1-methylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 903337
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686661
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
(4-amino-1-methylpyrazol-3-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209806
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120688462

Frequently Asked Questions

What is the IUPAC name of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 6949347) is [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is Cn1cc([N+](=O)[O-])c(C(=O)N2CC[NH+]3CCC[C@@H]3C2)n1.
What is the InChIKey of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is SUUSJJYAZWOCJT-SECBINFHSA-O. The full InChI is InChI=1S/C12H17N5O3/c1-14-8-10(17(19)20)11(13-14)12(18)16-6-5-15-4-2-3-9(15)7-16/h8-9H,2-7H2,1H3/p+1/t9-/m1/s1.
What are the key properties of [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 280.31 g/mol, XLogP of -1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 6949347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).