azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone

C11H16N4O3 — CID 903178

IUPACazepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C11H16N4O3/c1-13-8-9(15(17)18)10(12-13)11(16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3
InChIKeyATMWCCQRPLUHGK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.34
Rot. Bonds2

About azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone

azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 903178) 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-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID903178
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nameazepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C11H16N4O3/c1-13-8-9(15(17)18)10(12-13)11(16)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3
InChIKeyATMWCCQRPLUHGK-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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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 903178) is azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone is Cn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is ATMWCCQRPLUHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-8-9(15(17)18)10(12-13)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-3-yl)methanone?
azepan-1-yl-(1-methyl-4-nitropyrazol-3-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-3-yl)methanone is sourced from PubChem (CID 903178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).