ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate

C13H17FN4O5 — CID 86679976

IUPACethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)C1=O
InChIInChI=1S/C13H17FN4O5/c1-3-23-13(20)8-4-5-17(7-9(14)11(8)19)12-10(18(21)22)6-15-16(12)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyGQENMZBZACEDGC-UHFFFAOYSA-N
MW328.30 g/mol
LogP0.62
Rot. Bonds4

About ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate

ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate (PubChem CID 86679976) has the molecular formula C13H17FN4O5 and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
PubChem CID86679976
Molecular FormulaC13H17FN4O5
Molecular Weight328.30 g/mol
Exact Mass328.12
IUPAC Nameethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)C1=O
InChIInChI=1S/C13H17FN4O5/c1-3-23-13(20)8-4-5-17(7-9(14)11(8)19)12-10(18(21)22)6-15-16(12)2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyGQENMZBZACEDGC-UHFFFAOYSA-N
XLogP0.62
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate (CID 86679976) is ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate is CCOC(=O)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)C1=O.
What is the InChIKey of ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate?
The InChIKey is GQENMZBZACEDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O5/c1-3-23-13(20)8-4-5-17(7-9(14)11(8)19)12-10(18(21)22)6-15-16(12)2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate?
ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate is sourced from PubChem (CID 86679976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).