4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)

C16H9Cl2MnN4O6S+ — CID 170842141

IUPAC4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
SMILESO=C([O-])c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(Cl)c(S(=O)(=O)O)cc1Cl.[Mn+2]
InChIInChI=1S/C16H10Cl2N4O6S.Mn/c17-9-7-12(29(26,27)28)10(18)6-11(9)19-20-13-14(16(24)25)21-22(15(13)23)8-4-2-1-3-5-8;/h1-7,21H,(H,24,25)(H,26,27,28);/q;+2/p-1/b20-19+;
InChIKeyVAXKVOCPVUTPDV-RZLHGTIFSA-M
MW511.18 g/mol
LogP2.50
Rot. Bonds5

About 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)

4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+) (PubChem CID 170842141) has the molecular formula C16H9Cl2MnN4O6S+ and a molecular weight of 511.18 g/mol. Its IUPAC name is 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+).

Molecular Properties

Compound Name4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
PubChem CID170842141
Molecular FormulaC16H9Cl2MnN4O6S+
Molecular Weight511.18 g/mol
Exact Mass509.90
IUPAC Name4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
SMILESO=C([O-])c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(Cl)c(S(=O)(=O)O)cc1Cl.[Mn+2]
InChIInChI=1S/C16H10Cl2N4O6S.Mn/c17-9-7-12(29(26,27)28)10(18)6-11(9)19-20-13-14(16(24)25)21-22(15(13)23)8-4-2-1-3-5-8;/h1-7,21H,(H,24,25)(H,26,27,28);/q;+2/p-1/b20-19+;
InChIKeyVAXKVOCPVUTPDV-RZLHGTIFSA-M
XLogP2.50
TPSA157.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
5-amino-4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1180680
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979693
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
CID 135769253

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)?
The IUPAC name of 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+) (CID 170842141) is 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+).
What is the SMILES notation for 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)?
The canonical SMILES for 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+) is O=C([O-])c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(Cl)c(S(=O)(=O)O)cc1Cl.[Mn+2].
What is the InChIKey of 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)?
The InChIKey is VAXKVOCPVUTPDV-RZLHGTIFSA-M. The full InChI is InChI=1S/C16H10Cl2N4O6S.Mn/c17-9-7-12(29(26,27)28)10(18)6-11(9)19-20-13-14(16(24)25)21-22(15(13)23)8-4-2-1-3-5-8;/h1-7,21H,(H,24,25)(H,26,27,28);/q;+2/p-1/b20-19+;.
What are the key properties of 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)?
4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+) has a molecular weight of 511.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+) is sourced from PubChem (CID 170842141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).