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

C12H17BrN4O3 — CID 749098

IUPAC1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H17BrN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3
InChIKeyHSISOEYBFROWNA-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.26
Rot. Bonds3

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

1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 749098) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID749098
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H17BrN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3
InChIKeyHSISOEYBFROWNA-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

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2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434
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-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2884302
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106233
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
CID 4080128
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(cyanomethyl)acetamide
CID 1741379
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylacetamide
CID 749068

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 749098) is 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is HSISOEYBFROWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-9-11(13)12(17(19)20)14-16(9)8-10(18)15-6-4-2-3-5-7-15/h2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-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 1-(azepan-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 749098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).