azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone

C11H16N4O3 — CID 23274836

IUPACazepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-10(15(17)18)9(13-12-8)11(16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,12,13)
InChIKeyMLVNMVYCHHFADG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds2

About azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone

azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone (PubChem CID 23274836) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone
PubChem CID23274836
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nameazepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-10(15(17)18)9(13-12-8)11(16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,12,13)
InChIKeyMLVNMVYCHHFADG-UHFFFAOYSA-N
XLogP1.64
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone (CID 23274836) is azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone is Cc1[nH]nc(C(=O)N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone?
The InChIKey is MLVNMVYCHHFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-10(15(17)18)9(13-12-8)11(16)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,12,13).
What are the key properties of azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone?
azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone has a molecular weight of 252.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-methyl-4-nitro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 23274836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).