4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate

C32H18N8O12S2-4 — CID 135542300

IUPAC4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate
SMILESO=C([O-])c1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(C(=O)[O-])nn(-c4ccccc4)c3O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C32H22N8O12S2/c41-29-25(27(31(43)44)37-39(29)19-7-3-1-4-8-19)35-33-17-11-13-21(23(15-17)53(47,48)49)22-14-12-18(16-24(22)54(50,51)52)34-36-26-28(32(45)46)38-40(30(26)42)20-9-5-2-6-10-20/h1-16,41-42H,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-4/b35-33+,36-34+
InChIKeyRHFJVXNLQZZBMV-LBYUQGKWSA-J
MW770.67 g/mol
LogP2.50
Rot. Bonds11

About 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate

4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate (PubChem CID 135542300) has the molecular formula C32H18N8O12S2-4 and a molecular weight of 770.67 g/mol. Its IUPAC name is 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate
PubChem CID135542300
Molecular FormulaC32H18N8O12S2-4
Molecular Weight770.67 g/mol
Exact Mass770.05
IUPAC Name4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate
SMILESO=C([O-])c1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(C(=O)[O-])nn(-c4ccccc4)c3O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C32H22N8O12S2/c41-29-25(27(31(43)44)37-39(29)19-7-3-1-4-8-19)35-33-17-11-13-21(23(15-17)53(47,48)49)22-14-12-18(16-24(22)54(50,51)52)34-36-26-28(32(45)46)38-40(30(26)42)20-9-5-2-6-10-20/h1-16,41-42H,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-4/b35-33+,36-34+
InChIKeyRHFJVXNLQZZBMV-LBYUQGKWSA-J
XLogP2.50
TPSA320.20 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.67
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 135514172
4-[[4-[[4-[4-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 136623954
4-[[4-[(Z)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid
CID 135499308
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 7403952
sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
CID 135568354
trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 102514038
3-(benzenesulfonyl)-5-[(3,4-dichlorophenyl)diazenyl]-1-phenylpyrazol-4-ol
CID 135778253
1-phenyltriazole-4,5-dicarboxylate
CID 3714184
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid
CID 161228490
5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
CID 165343853

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate (CID 135542300) is 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate is O=C([O-])c1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(C(=O)[O-])nn(-c4ccccc4)c3O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is RHFJVXNLQZZBMV-LBYUQGKWSA-J. The full InChI is InChI=1S/C32H22N8O12S2/c41-29-25(27(31(43)44)37-39(29)19-7-3-1-4-8-19)35-33-17-11-13-21(23(15-17)53(47,48)49)22-14-12-18(16-24(22)54(50,51)52)34-36-26-28(32(45)46)38-40(30(26)42)20-9-5-2-6-10-20/h1-16,41-42H,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-4/b35-33+,36-34+.
What are the key properties of 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate?
4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 770.67 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(3-carboxylato-5-hydroxy-1-phenylpyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 135542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).