azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone

C11H16N4O3 — CID 824381

IUPACazepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCCCCC1
InChIInChI=1S/C11H16N4O3/c1-13-10(9(8-12-13)15(17)18)11(16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3
InChIKeyDHLJGINGBDZWKM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.34
Rot. Bonds2

About azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone

azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 824381) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID824381
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nameazepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCCCCC1
InChIInChI=1S/C11H16N4O3/c1-13-10(9(8-12-13)15(17)18)11(16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3
InChIKeyDHLJGINGBDZWKM-UHFFFAOYSA-N
XLogP1.34
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.34
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

N-cyclopentyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 1220992
Azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 841601
1H-Pyrazole-5-carboxamide, N-cycloheptyl-1-methyl-4-nitro-
CID 903073
1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
CID 903178
1-({4-nitro-1-methyl-1H-pyrazol-5-yl}carbonyl)-2-methylpiperidine
CID 4129453
N-cycloheptyl-4-nitro-1-methyl-1H-pyrazole-3-carboxamide
CID 903179
N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 841499
1-ethyl-4-nitro-5-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 831955
4-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)morpholine
CID 844560
N-cyclohexyl-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084303
N-cyclohexyl-2-methyl-4-nitropyrazole-3-carboxamide
CID 745365
1-ethyl-4-nitro-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844748

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone (CID 824381) is azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone is Cn1ncc([N+](=O)[O-])c1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is DHLJGINGBDZWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-10(9(8-12-13)15(17)18)11(16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3.
What are the key properties of azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone?
azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 252.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1-methyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 824381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).