4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid

C20H15N5O5S2 — CID 163932979

IUPAC4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid
SMILESNc1c(SO)cc2cc(/N=N/C3C(=O)N(c4ccc(S)cc4)N=C3C(=O)O)ccc2c1O
InChIInChI=1S/C20H15N5O5S2/c21-15-14(32-30)8-9-7-10(1-6-13(9)18(15)26)22-23-16-17(20(28)29)24-25(19(16)27)11-2-4-12(31)5-3-11/h1-8,16,26,30-31H,21H2,(H,28,29)/b23-22+
InChIKeyRKGZJUQVZBOPDA-GHVJWSGMSA-N
MW469.50 g/mol
LogP3.92
Rot. Bonds5

About 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid

4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 163932979) has the molecular formula C20H15N5O5S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID163932979
Molecular FormulaC20H15N5O5S2
Molecular Weight469.50 g/mol
Exact Mass469.05
IUPAC Name4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid
SMILESNc1c(SO)cc2cc(/N=N/C3C(=O)N(c4ccc(S)cc4)N=C3C(=O)O)ccc2c1O
InChIInChI=1S/C20H15N5O5S2/c21-15-14(32-30)8-9-7-10(1-6-13(9)18(15)26)22-23-16-17(20(28)29)24-25(19(16)27)11-2-4-12(31)5-3-11/h1-8,16,26,30-31H,21H2,(H,28,29)/b23-22+
InChIKeyRKGZJUQVZBOPDA-GHVJWSGMSA-N
XLogP3.92
TPSA161.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
Acid Yellow 23 Aluminium lake
CID 56843209
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
CID 170843264
CID 170843264
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 23576684
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
CID 158086889
sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
CID 164512319
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 135982242

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid (CID 163932979) is 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid is Nc1c(SO)cc2cc(/N=N/C3C(=O)N(c4ccc(S)cc4)N=C3C(=O)O)ccc2c1O.
What is the InChIKey of 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is RKGZJUQVZBOPDA-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H15N5O5S2/c21-15-14(32-30)8-9-7-10(1-6-13(9)18(15)26)22-23-16-17(20(28)29)24-25(19(16)27)11-2-4-12(31)5-3-11/h1-8,16,26,30-31H,21H2,(H,28,29)/b23-22+.
What are the key properties of 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid?
4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 163932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).