2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone

C12H17BrN4O3 — CID 2884302

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C12H17BrN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3
InChIKeyKVOMVUPZOQDTLD-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.26
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 2884302) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID2884302
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C12H17BrN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3
InChIKeyKVOMVUPZOQDTLD-UHFFFAOYSA-N
XLogP2.26
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cycloheptylacetamide
CID 1509848
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
N-Cyclohexyl-N-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 752935
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
1-(Azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749098
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-morpholin-4-ylethan-1-one
CID 781425
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
CID 1101532
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}-N-[3-(4-morpholinyl)propyl]acetamide
CID 1921982
2-(5-Methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 3099444

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone (CID 2884302) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCC1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is KVOMVUPZOQDTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-8-5-3-4-6-15(8)10(18)7-16-9(2)11(13)12(14-16)17(19)20/h8H,3-7H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 345.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 2884302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).