[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

C17H20N6O3 — CID 47056123

IUPAC[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(c2nnc3n2CCC3)C1
InChIInChI=1S/C17H20N6O3/c1-11-14(8-13(9-18-11)23(25)26)17(24)21-6-2-4-12(10-21)16-20-19-15-5-3-7-22(15)16/h8-9,12H,2-7,10H2,1H3
InChIKeyPBUKMSYVDZRHMN-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.86
Rot. Bonds3

About [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 47056123) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID47056123
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(c2nnc3n2CCC3)C1
InChIInChI=1S/C17H20N6O3/c1-11-14(8-13(9-18-11)23(25)26)17(24)21-6-2-4-12(10-21)16-20-19-15-5-3-7-22(15)16/h8-9,12H,2-7,10H2,1H3
InChIKeyPBUKMSYVDZRHMN-UHFFFAOYSA-N
XLogP1.86
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone with MolForge

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Related Compounds

(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896
(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone
CID 94177631
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 97253612
(2-fluoro-4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55555717

Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 47056123) is [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(c2nnc3n2CCC3)C1.
What is the InChIKey of [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is PBUKMSYVDZRHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11-14(8-13(9-18-11)23(25)26)17(24)21-6-2-4-12(10-21)16-20-19-15-5-3-7-22(15)16/h8-9,12H,2-7,10H2,1H3.
What are the key properties of [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 356.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 47056123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).