N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide

C18H21BrN6O4 — CID 55931385

IUPACN-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
SMILESCc1nn(CC(=O)N2CCCC(C(=O)Nc3ccc(Br)cn3)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21BrN6O4/c1-11-17(25(28)29)12(2)24(22-11)10-16(26)23-7-3-4-13(9-23)18(27)21-15-6-5-14(19)8-20-15/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,20,21,27)
InChIKeyRGQOWERUPPGGKA-UHFFFAOYSA-N
MW465.31 g/mol
LogP2.44
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide

N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide (PubChem CID 55931385) has the molecular formula C18H21BrN6O4 and a molecular weight of 465.31 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
PubChem CID55931385
Molecular FormulaC18H21BrN6O4
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
SMILESCc1nn(CC(=O)N2CCCC(C(=O)Nc3ccc(Br)cn3)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H21BrN6O4/c1-11-17(25(28)29)12(2)24(22-11)10-16(26)23-7-3-4-13(9-23)18(27)21-15-6-5-14(19)8-20-15/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,20,21,27)
InChIKeyRGQOWERUPPGGKA-UHFFFAOYSA-N
XLogP2.44
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
CID 55993827
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951627
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55813205
methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
CID 51960685
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
N-(5-bromo-2-pyridinyl)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 55992804

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide (CID 55931385) is N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide is Cc1nn(CC(=O)N2CCCC(C(=O)Nc3ccc(Br)cn3)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is RGQOWERUPPGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O4/c1-11-17(25(28)29)12(2)24(22-11)10-16(26)23-7-3-4-13(9-23)18(27)21-15-6-5-14(19)8-20-15/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,20,21,27).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 465.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 55931385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).