disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid

C66H92B4F3IN21Na2O22S2+3 — CID 159593055

About disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid

disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid (PubChem CID 159593055) has the molecular formula C66H92B4F3IN21Na2O22S2+3 and a molecular weight of 1868.85 g/mol. Its IUPAC name is disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid
• PubChem CID: 159593055
• Molecular Formula: C66H92B4F3IN21Na2O22S2+3
• Molecular Weight: 1868.85 g/mol
• Exact Mass: 1868.53
• IUPAC Name: disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid
• SMILES: C=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3ccc(CCB(C)O)n3)=CC1C2.CB(O)CCc1ccn(C2=CC3CN(C2)C(=O)N3O)n1.CB(O)CCc1ccn(C2=CC3CN(C2)C(=O)N3OSOOO)n1.CB(O)CCc1ccn[nH]1.O=C(O)C(F)(F)F.[NH3+]Cc1ccn(C2=CC3CN(C2)C(=O)N3OSOOO)n1.[Na+].[Na+]
• InChI: InChI=1S/C15H21BN4O3.C12H17BN4O6S.C12H17BN4O3.C10H13N5O5S.C9H11IN2O2.C6H11BN2O.C2HF3O2.2Na/c1-3-8-23-20-14-9-13(10-18(11-14)15(20)21)19-7-5-12(17-19)4-6-16(2)22;1-13(19)4-2-9-3-5-16(14-9)10-6-11-8-15(7-10)12(18)17(11)21-24-23-22-20;1-13(19)4-2-9-3-5-16(14-9)10-6-11-8-15(7-10)12(18)17(11)20;11-4-7-1-2-14(12-7)8-3-9-6-13(5-8)10(16)15(9)18-21-20-19-17;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;1-7(10)4-2-6-3-5-8-9-6;3-2(4,5)1(6)7;;/h3,5,7,9,14,22H,1,4,6,8,10-11H2,2H3;3,5-6,11,19-20H,2,4,7-8H2,1H3;3,5-6,11,19-20H,2,4,7-8H2,1H3;1-3,9,17H,4-6,11H2;2,4,8H,1,3,5-6H2;3,5,10H,2,4H2,1H3,(H,8,9);(H,6,7);;/q;;;;;;;2*+1/p+1
• InChIKey: MKMFAOXWKFRDAV-UHFFFAOYSA-O
• XLogP: -1.33
• TPSA: 498.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.85
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid?

The IUPAC name of disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid (CID 159593055) is disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid.

What is the SMILES notation for disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid?

The canonical SMILES for disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid is C=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3ccc(CCB(C)O)n3)=CC1C2.CB(O)CCc1ccn(C2=CC3CN(C2)C(=O)N3O)n1.CB(O)CCc1ccn(C2=CC3CN(C2)C(=O)N3OSOOO)n1.CB(O)CCc1ccn[nH]1.O=C(O)C(F)(F)F.[NH3+]Cc1ccn(C2=CC3CN(C2)C(=O)N3OSOOO)n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid?

The InChIKey is MKMFAOXWKFRDAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21BN4O3.C12H17BN4O6S.C12H17BN4O3.C10H13N5O5S.C9H11IN2O2.C6H11BN2O.C2HF3O2.2Na/c1-3-8-23-20-14-9-13(10-18(11-14)15(20)21)19-7-5-12(17-19)4-6-16(2)22;1-13(19)4-2-9-3-5-16(14-9)10-6-11-8-15(7-10)12(18)17(11)21-24-23-22-20;1-13(19)4-2-9-3-5-16(14-9)10-6-11-8-15(7-10)12(18)17(11)20;11-4-7-1-2-14(12-7)8-3-9-6-13(5-8)10(16)15(9)18-21-20-19-17;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;1-7(10)4-2-6-3-5-8-9-6;3-2(4,5)1(6)7;;/h3,5,7,9,14,22H,1,4,6,8,10-11H2,2H3;3,5-6,11,19-20H,2,4,7-8H2,1H3;3,5-6,11,19-20H,2,4,7-8H2,1H3;1-3,9,17H,4-6,11H2;2,4,8H,1,3,5-6H2;3,5,10H,2,4H2,1H3,(H,8,9);(H,6,7);;/q;;;;;;;2*+1/p+1.

What are the key properties of disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid?

disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 1868.85 g/mol, XLogP of -1.33, 31 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[1-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl-methylborinic acid;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;methyl-[2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]ethyl]borinic acid;methyl-[2-[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]ethyl]borinic acid;methyl-[2-(1H-pyrazol-5-yl)ethyl]borinic acid;[1-[7-oxo-6-(trioxidanylsulfanyloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl]pyrazol-3-yl]methylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159593055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).