5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

C31H24Cl2N6O7S — CID 136830313

IUPAC5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)c(C)c2)cc1C
InChIInChI=1S/C31H24Cl2N6O7S/c1-15-10-18(4-7-24(15)35-34-20-6-9-27(40)21(12-20)31(42)43)19-5-8-25(16(2)11-19)36-37-29-17(3)38-39(30(29)41)26-13-23(33)28(14-22(26)32)47(44,45)46/h4-14,29,40H,1-3H3,(H,42,43)(H,44,45,46)/b35-34+,37-36+
InChIKeyUQKFYALCAHHSRM-XGMUGIETSA-N
MW695.54 g/mol
LogP8.22
Rot. Bonds8

About 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 136830313) has the molecular formula C31H24Cl2N6O7S and a molecular weight of 695.54 g/mol. Its IUPAC name is 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID136830313
Molecular FormulaC31H24Cl2N6O7S
Molecular Weight695.54 g/mol
Exact Mass694.08
IUPAC Name5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)c(C)c2)cc1C
InChIInChI=1S/C31H24Cl2N6O7S/c1-15-10-18(4-7-24(15)35-34-20-6-9-27(40)21(12-20)31(42)43)19-5-8-25(16(2)11-19)36-37-29-17(3)38-39(30(29)41)26-13-23(33)28(14-22(26)32)47(44,45)46/h4-14,29,40H,1-3H3,(H,42,43)(H,44,45,46)/b35-34+,37-36+
InChIKeyUQKFYALCAHHSRM-XGMUGIETSA-N
XLogP8.22
TPSA194.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.54
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
CID 129405975
CID 170844942
CID 170844942
2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 23618993
CID 131883725
CID 131883725
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534319
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 71367133
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (CID 136830313) is 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)c(C)c2)cc1C.
What is the InChIKey of 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is UQKFYALCAHHSRM-XGMUGIETSA-N. The full InChI is InChI=1S/C31H24Cl2N6O7S/c1-15-10-18(4-7-24(15)35-34-20-6-9-27(40)21(12-20)31(42)43)19-5-8-25(16(2)11-19)36-37-29-17(3)38-39(30(29)41)26-13-23(33)28(14-22(26)32)47(44,45)46/h4-14,29,40H,1-3H3,(H,42,43)(H,44,45,46)/b35-34+,37-36+.
What are the key properties of 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 695.54 g/mol, XLogP of 8.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136830313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).