azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

C15H18N4O4 — CID 844093

IUPACazepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCCCC1
InChIInChI=1S/C15H18N4O4/c20-15(17-7-3-1-2-4-8-17)14-6-5-13(23-14)11-18-10-12(9-16-18)19(21)22/h5-6,9-10H,1-4,7-8,11H2
InChIKeyHGTMGLWWOMIAHW-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.45
Rot. Bonds4

About azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 844093) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID844093
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Nameazepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCCCC1
InChIInChI=1S/C15H18N4O4/c20-15(17-7-3-1-2-4-8-17)14-6-5-13(23-14)11-18-10-12(9-16-18)19(21)22/h5-6,9-10H,1-4,7-8,11H2
InChIKeyHGTMGLWWOMIAHW-UHFFFAOYSA-N
XLogP2.45
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (CID 844093) is azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is HGTMGLWWOMIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c20-15(17-7-3-1-2-4-8-17)14-6-5-13(23-14)11-18-10-12(9-16-18)19(21)22/h5-6,9-10H,1-4,7-8,11H2.
What are the key properties of azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 318.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 844093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).