ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate

C14H19N3O4S — CID 166283922

IUPACethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CC=CCC3(CC3)C2)[nH]n1
InChIInChI=1S/C14H19N3O4S/c1-2-21-13(18)11-9-12(16-15-11)22(19,20)17-8-4-3-5-14(10-17)6-7-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,16)
InChIKeyJCRNCCOYGCVFNE-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.32
Rot. Bonds4

About ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate

ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate (PubChem CID 166283922) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate
PubChem CID166283922
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nameethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CC=CCC3(CC3)C2)[nH]n1
InChIInChI=1S/C14H19N3O4S/c1-2-21-13(18)11-9-12(16-15-11)22(19,20)17-8-4-3-5-14(10-17)6-7-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,16)
InChIKeyJCRNCCOYGCVFNE-UHFFFAOYSA-N
XLogP1.32
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate (CID 166283922) is ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CC=CCC3(CC3)C2)[nH]n1.
What is the InChIKey of ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate?
The InChIKey is JCRNCCOYGCVFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-2-21-13(18)11-9-12(16-15-11)22(19,20)17-8-4-3-5-14(10-17)6-7-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,16).
What are the key properties of ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate?
ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-azaspiro[2.6]non-7-en-5-ylsulfonyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 166283922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).