1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane

C12H20N4O2 — CID 133423341

IUPAC1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCCc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-10-11(16(17)18)12(14(2)13-10)15-8-6-4-5-7-9-15/h3-9H2,1-2H3
InChIKeyOFNPMSUYWMHSGX-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.27
Rot. Bonds3

About 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane (PubChem CID 133423341) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
PubChem CID133423341
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCCc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-3-10-11(16(17)18)12(14(2)13-10)15-8-6-4-5-7-9-15/h3-9H2,1-2H3
InChIKeyOFNPMSUYWMHSGX-UHFFFAOYSA-N
XLogP2.27
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.27
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

3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149
3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66015652
3-[[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 133440566
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-2-yl]ethanol
CID 66016828
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133424272
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-3-ol
CID 66020040

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane (CID 133423341) is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane is CCc1nn(C)c(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is OFNPMSUYWMHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-10-11(16(17)18)12(14(2)13-10)15-8-6-4-5-7-9-15/h3-9H2,1-2H3.
What are the key properties of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane?
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 252.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 133423341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).