6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H16N4O5S — CID 74085453

IUPAC6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCC(=O)N1CCn2nc(C=C3C(=O)N4C(C(=O)O)=CSC34)cc2C1
InChIInChI=1S/C16H16N4O5S/c1-25-7-13(21)18-2-3-19-10(6-18)4-9(17-19)5-11-14(22)20-12(16(23)24)8-26-15(11)20/h4-5,8,15H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyCFDNKKCYTARFNV-UHFFFAOYSA-N
MW376.39 g/mol
LogP0.10
Rot. Bonds4

About 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 74085453) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID74085453
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOCC(=O)N1CCn2nc(C=C3C(=O)N4C(C(=O)O)=CSC34)cc2C1
InChIInChI=1S/C16H16N4O5S/c1-25-7-13(21)18-2-3-19-10(6-18)4-9(17-19)5-11-14(22)20-12(16(23)24)8-26-15(11)20/h4-5,8,15H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyCFDNKKCYTARFNV-UHFFFAOYSA-N
XLogP0.10
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6Z)-6-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53317769
(5R)-6-(2,3-dihydropyrazolo[5,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68688223
(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91936190
(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91936194
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(6E)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10469211
(5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829784
(5R)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901816
(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66766921
(5R,6Z)-7-oxo-6-[(1-oxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70012229
2-[(2-carboxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-ylidene)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
CID 142827200
5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbaldehyde
CID 82402181

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 74085453) is 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCC(=O)N1CCn2nc(C=C3C(=O)N4C(C(=O)O)=CSC34)cc2C1.
What is the InChIKey of 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CFDNKKCYTARFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-25-7-13(21)18-2-3-19-10(6-18)4-9(17-19)5-11-14(22)20-12(16(23)24)8-26-15(11)20/h4-5,8,15H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 74085453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).