azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone

C15H24N4O3 — CID 3804731

IUPACazepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCCCCC1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)13-11(19(21)22)12(17(4)16-13)14(20)18-9-7-5-6-8-10-18/h5-10H2,1-4H3
InChIKeyFIWFXYMZXGVWND-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.64
Rot. Bonds2

About azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone

azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 3804731) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID3804731
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameazepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCCCCC1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)13-11(19(21)22)12(17(4)16-13)14(20)18-9-7-5-6-8-10-18/h5-10H2,1-4H3
InChIKeyFIWFXYMZXGVWND-UHFFFAOYSA-N
XLogP2.64
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.64
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-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone (CID 3804731) is azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is FIWFXYMZXGVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-15(2,3)13-11(19(21)22)12(17(4)16-13)14(20)18-9-7-5-6-8-10-18/h5-10H2,1-4H3.
What are the key properties of azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone?
azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 3804731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).