cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

C32H23CoN10O14S2-2 — CID 165363042

IUPACcobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C([O-])C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Co+3]
InChIInChI=1S/C16H14N5O7S.C16H13N5O7S.Co/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8,15-16,22H,1H3,(H,26,27,28);2-8,15,22H,1H3,(H,26,27,28);/q-1;;+3/p-4/b2*18-17+;
InChIKeyUVNLSTFAHONACA-IVYOCVIQSA-J
MW894.66 g/mol
LogP2.05
Rot. Bonds10

About cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 165363042) has the molecular formula C32H23CoN10O14S2-2 and a molecular weight of 894.66 g/mol. Its IUPAC name is cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namecobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
PubChem CID165363042
Molecular FormulaC32H23CoN10O14S2-2
Molecular Weight894.66 g/mol
Exact Mass894.02
IUPAC Namecobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C([O-])C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Co+3]
InChIInChI=1S/C16H14N5O7S.C16H13N5O7S.Co/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8,15-16,22H,1H3,(H,26,27,28);2-8,15,22H,1H3,(H,26,27,28);/q-1;;+3/p-4/b2*18-17+;
InChIKeyUVNLSTFAHONACA-IVYOCVIQSA-J
XLogP2.05
TPSA367.57 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.66
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 165363042) is cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C([O-])C1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Co+3].
What is the InChIKey of cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is UVNLSTFAHONACA-IVYOCVIQSA-J. The full InChI is InChI=1S/C16H14N5O7S.C16H13N5O7S.Co/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8,15-16,22H,1H3,(H,26,27,28);2-8,15,22H,1H3,(H,26,27,28);/q-1;;+3/p-4/b2*18-17+;.
What are the key properties of cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 894.66 g/mol, XLogP of 2.05, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);4-[5-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-3-oxido-3,4-dihydropyrazol-2-yl]benzenesulfonate;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 165363042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).